(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(6-methylpyridin-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 569499
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc(ccc1)C)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1cccc(n1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C23H27N3O/c1-16-7-3-4-9-18(16)14-25-15-19-13-21(20-10-5-8-17(2)24-20)26-12-6-11-23(19,26)22(25)27/h3-5,7-10,19,21H,6,11-15H2,1-2H3/t19-,21-,23-/m0/s1
• InChIKey: FNCOVBILUFHKLE-RRPUWOKSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(6-methylpyridin-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(6-methylpyridin-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(6-methyl-2-pyridinyl)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): 0.9061797
• LogD (pH = 7.4): 2.6072152
• Log P: 3.065993
• 摩尔折射率: 106.4446 cm^3
• 极化性: 41.52395 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3