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

• ChemBase编号: 570893
• 分子式: C34H43N3O5
• 平均质量: 573.72232
• 单一同位素质量: 573.32027149
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2[C@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)CCC1)CC(OC)(C)C
• Canonical SMILES: COC(CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)(C)C
• InChI: InChI=1S/C34H43N3O5/c1-33(2,42-3)22-37-31(39)25-14-9-17-28(29(25)32(37)40)35-19-10-11-23(21-35)30(38)36-20-18-34(41,24-12-5-4-6-13-24)26-15-7-8-16-27(26)36/h4-6,9,12-14,17,23,26-27,41H,7-8,10-11,15-16,18-22H2,1-3H3/t23?,26-,27+,34+/m0/s1
• InChIKey: KXXHBFLBZCYGNB-MAEMCMDISA-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-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)isoindole-1,3-dione
• 别名: 4-(3-{[(4S*,4aS*,8aR*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-piperidinyl)-2-(2-methoxy-2-methylpropyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 13.789228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.910269
• LogD (pH = 7.4): 3.9103112
• Log P: 3.910312
• 摩尔折射率: 162.9686 cm^3
• 极化性: 62.0319 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.35
• LOG S: -7.5
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5