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

• ChemBase编号: 670472
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1cnc(nc1)SC)CCC3
• Canonical SMILES: CSc1ncc(cn1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4OS/c1-29-22-24-12-17(13-25-22)20-11-18-14-26(21(28)23(18)7-4-8-27(20)23)19-9-15-5-2-3-6-16(15)10-19/h2-3,5-6,12-13,18-20H,4,7-11,14H2,1H3/t18-,20-,23-/m0/s1
• InChIKey: GSMSJAKENVGYFX-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-[2-(methylsulfanyl)pyrimidin-5-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-[2-(methylsulfanyl)pyrimidin-5-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylthio)-5-pyrimidinyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3093383
• LogD (pH = 7.4): 2.8899112
• Log P: 3.1770222
• 摩尔折射率: 116.5199 cm^3
• 极化性: 44.962685 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2