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

• ChemBase编号: 672064
• 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(cncc3)ccc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1ccnc2
• InChI: InChI=1S/C26H27N3O2/c1-31-21-7-2-5-18(13-21)16-28-17-20-14-24(29-12-4-10-26(20,29)25(28)30)23-8-3-6-19-15-27-11-9-22(19)23/h2-3,5-9,11,13,15,20,24H,4,10,12,14,16-17H2,1H3/t20-,24-,26-/m0/s1
• InChIKey: GYNLSWXIBPFXPW-RJWMVNQGSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(isoquinolin-5-yl)-2-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(isoquinolin-5-yl)-2-[(3-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-isoquinolinyl)-2-(3-methoxybenzyl)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): -0.26755756
• LogD (pH = 7.4): 1.2957951
• Log P: 3.0193458
• 摩尔折射率: 120.1724 cm^3
• 极化性: 48.03921 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: 3.26
• LOG S: -3.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3