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

• ChemBase编号: 459061
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccccc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1
• InChI: InChI=1S/C23H26N2O/c1-17-8-5-6-11-19(17)15-24-16-20-14-21(18-9-3-2-4-10-18)25-13-7-12-23(20,25)22(24)26/h2-6,8-11,20-21H,7,12-16H2,1H3/t20-,21-,23-/m0/s1
• InChIKey: WEZSNFXBQNPHJX-FUDKSRODSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-phenylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69902354
• LogD (pH = 7.4): 2.2742324
• Log P: 3.9186342
• 摩尔折射率: 104.4571 cm^3
• 极化性: 40.676403 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3