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

• ChemBase编号: 510769
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(ccs1)C)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1sccc1C
• InChI: InChI=1S/C20H23N3OS/c1-14-5-9-25-18(14)17-10-16-13-22(12-15-4-2-7-21-11-15)19(24)20(16)6-3-8-23(17)20/h2,4-5,7,9,11,16-17H,3,6,8,10,12-13H2,1H3/t16-,17-,20-/m0/s1
• InChIKey: ISEFSCYFNKZOOS-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3-methylthiophen-2-yl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3-methylthiophen-2-yl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3-methyl-2-thienyl)-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6894451
• LogD (pH = 7.4): 0.8804092
• Log P: 2.6138432
• 摩尔折射率: 99.1901 cm^3
• 极化性: 38.391365 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3