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

• ChemBase编号: 719729
• 分子式: C21H24N2OS
• 平均质量: 352.49306
• 单一同位素质量: 352.1609344
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cscc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccsc1
• InChI: InChI=1S/C21H24N2OS/c1-15-5-2-3-6-16(15)12-22-13-18-11-19(17-7-10-25-14-17)23-9-4-8-21(18,23)20(22)24/h2-3,5-7,10,14,18-19H,4,8-9,11-13H2,1H3/t18-,19-,21-/m0/s1
• InChIKey: NCBHOTARBWDAFB-ZJOUEHCJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(thiophen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(thiophen-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(3-thienyl)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): 0.7091038
• LogD (pH = 7.4): 2.428276
• Log P: 3.6990762
• 摩尔折射率: 101.5629 cm^3
• 极化性: 39.2946 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: 3.76
• LOG S: -3.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3