(5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 775065
• 分子式: C25H29N3OS
• 平均质量: 419.58226
• 单一同位素质量: 419.20313356
• SMILES: C1(=O)[C@@]23N([C@H](c4nc5c(s4)CCCC5)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1nc2c(s1)CCCC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3OS/c29-24-25-10-5-11-28(25)21(23-26-20-8-3-4-9-22(20)30-23)14-18(25)15-27(24)19-12-16-6-1-2-7-17(16)13-19/h1-2,6-7,18-19,21H,3-5,8-15H2/t18-,21-,25-/m0/s1
• InChIKey: KLJKKCHRFASZEM-HMHJJOSWSA-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0592341
• LogD (pH = 7.4): 3.7301166
• Log P: 4.1362877
• 摩尔折射率: 118.7577 cm^3
• 极化性: 46.084053 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2