4-{3-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]piperidin-1-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 720596
• 分子式: C34H39N5O4
• 平均质量: 581.70456
• 单一同位素质量: 581.30020475
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2[C@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)CCC1)CCn1nccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1
• InChI: InChI=1S/C34H39N5O4/c40-31(38-20-16-34(43,25-10-2-1-3-11-25)27-13-4-5-14-28(27)38)24-9-7-18-36(23-24)29-15-6-12-26-30(29)33(42)39(32(26)41)22-21-37-19-8-17-35-37/h1-3,6,8,10-12,15,17,19,24,27-28,43H,4-5,7,9,13-14,16,18,20-23H2/t24?,27-,28+,34+/m0/s1
• InChIKey: DTNLLGRSFWROAO-HPJPHLTNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]piperidin-1-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]piperidin-1-yl}-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(3-{[(4S*,4aS*,8aR*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-piperidinyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Log P: 3.4897168
• 摩尔折射率: 175.8605 cm^3
• 极化性: 62.220688 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 13.789228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.489541
• LogD (pH = 7.4): 3.4897144

Provided by Chembridge

• Log P: 4.84
• LOG S: -7.55
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1