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

• ChemBase编号: 329305
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: C1(=O)[C@@]23N([C@H](c4c(ccs4)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1sccc1C)C1CCCC1
• InChI: InChI=1S/C19H26N2OS/c1-13-7-10-23-17(13)16-11-14-12-20(15-5-2-3-6-15)18(22)19(14)8-4-9-21(16)19/h7,10,14-16H,2-6,8-9,11-12H2,1H3/t14-,16-,19-/m0/s1
• InChIKey: QDFIDIPORPMZPT-QOKNQOGYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(3-methylthiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(3-methylthiophen-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(3-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): 0.1635019
• LogD (pH = 7.4): 1.6387581
• Log P: 3.4617443
• 摩尔折射率: 93.1476 cm^3
• 极化性: 36.336388 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: 3.44
• LOG S: -3.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2