(5S,9aS,9bS)-5-[3-(methylsulfanyl)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 836815
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(SC)ccc1)Cc1cnccc1)CCC2
• Canonical SMILES: CSc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H25N3OS/c1-27-19-7-2-6-17(11-19)20-12-18-15-24(14-16-5-3-9-23-13-16)21(26)22(18)8-4-10-25(20)22/h2-3,5-7,9,11,13,18,20H,4,8,10,12,14-15H2,1H3/t18-,20-,22-/m0/s1
• InChIKey: OAEGMAUMVYDWSL-VCOUNFBDSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(methylsulfanyl)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[3-(methylsulfanyl)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[3-(methylthio)phenyl]-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.018682633
• LogD (pH = 7.4): 1.8292683
• Log P: 2.8157575
• 摩尔折射率: 110.0179 cm^3
• 极化性: 42.871834 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3