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

• ChemBase编号: 647149
• 分子式: C33H41N3O5
• 平均质量: 559.69574
• 单一同位素质量: 559.30462143
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)CCC1)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C33H41N3O5/c1-41-21-9-19-36-31(38)25-13-7-16-28(29(25)32(36)39)34-18-8-10-23(22-34)30(37)35-20-17-33(40,24-11-3-2-4-12-24)26-14-5-6-15-27(26)35/h2-4,7,11-13,16,23,26-27,40H,5-6,8-10,14-15,17-22H2,1H3/t23?,26-,27-,33+/m0/s1
• InChIKey: KXKKYYPYEDSDOT-XMDSFAADSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]piperidin-1-yl}-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]piperidin-1-yl}-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-(3-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-piperidinyl)-2-(3-methoxypropyl)-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): 3.2730768
• LogD (pH = 7.4): 3.2731192
• Log P: 3.27312
• 摩尔折射率: 158.777 cm^3
• 极化性: 60.19317 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -7.16
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6