(5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(5-methylthiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 331417
• 分子式: C23H26N2OS
• 平均质量: 378.53034
• 单一同位素质量: 378.17658446
• SMILES: C1(=O)[C@@]23N([C@H](c4sc(cc4)C)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: Cc1ccc(s1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2OS/c1-15-7-8-21(27-15)20-13-18-14-24(22(26)23(18)9-4-10-25(20)23)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-8,18-20H,4,9-14H2,1H3/t18-,20-,23-/m0/s1
• InChIKey: IPHHGTWFTNUZHF-LEDOBFOHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(5-methylthiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(5-methylthiophen-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-(5-methyl-2-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): 1.1150779
• LogD (pH = 7.4): 2.6715138
• Log P: 4.3522716
• 摩尔折射率: 109.0969 cm^3
• 极化性: 42.248264 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.85
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2