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

• ChemBase编号: 445882
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1C)C)C)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C19H26N2O/c1-12-8-14(3)16(9-13(12)2)17-10-15-11-20(4)18(22)19(15)6-5-7-21(17)19/h8-9,15,17H,5-7,10-11H2,1-4H3/t15-,17-,19-/m0/s1
• InChIKey: IGRHFXLMVWZIQM-IEZWGBDMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-(2,4,5-trimethylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-(2,4,5-trimethylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-5-(2,4,5-trimethylphenyl)hexahydro-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): -0.13049637
• LogD (pH = 7.4): 1.2435005
• Log P: 3.2210038
• 摩尔折射率: 89.9269 cm^3
• 极化性: 34.589424 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1