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

• ChemBase编号: 705560
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)CC(C)C)C)CCC2
• Canonical SMILES: CC(Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C)C
• InChI: InChI=1S/C20H28N2O/c1-14(2)11-15-5-7-16(8-6-15)18-12-17-13-21(3)19(23)20(17)9-4-10-22(18)20/h5-8,14,17-18H,4,9-13H2,1-3H3/t17-,18-,20-/m0/s1
• InChIKey: NBDFEGHKEVGAPX-BJLQDIEVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-[4-(2-methylpropyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-[4-(2-methylpropyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-isobutylphenyl)-2-methylhexahydro-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): 0.107546456
• LogD (pH = 7.4): 1.6333522
• Log P: 3.3703175
• 摩尔折射率: 93.5951 cm^3
• 极化性: 36.590656 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: 3.92
• LOG S: -2.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2