(5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(quinolin-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 370926
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(nccc3)ccc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1cccn2
• InChI: InChI=1S/C26H27N3O2/c1-31-20-7-2-6-18(14-20)16-28-17-19-15-24(29-13-5-11-26(19,29)25(28)30)22-8-3-10-23-21(22)9-4-12-27-23/h2-4,6-10,12,14,19,24H,5,11,13,15-17H2,1H3/t19-,24-,26-/m0/s1
• InChIKey: NEHDXKSNBQPANS-YLORPAJWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(quinolin-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(quinolin-5-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-(5-quinolinyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1237817
• LogD (pH = 7.4): 1.6262646
• Log P: 3.4051962
• 摩尔折射率: 119.8004 cm^3
• 极化性: 48.04483 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3