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

• ChemBase编号: 491202
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: C1(=O)[C@@]23N([C@H](c4cn(nc4)c4ccc(cc4)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C24H30N4O/c1-17-7-9-21(10-8-17)28-15-18(14-25-28)22-13-19-16-26(20-5-2-3-6-20)23(29)24(19)11-4-12-27(22)24/h7-10,14-15,19-20,22H,2-6,11-13,16H2,1H3/t19-,22-,24-/m0/s1
• InChIKey: RLPOYHNMCNDWMK-APTRMMRNSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[1-(4-methylphenyl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-[1-(4-methylphenyl)pyrazol-4-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-[1-(4-methylphenyl)-1H-pyrazol-4-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): 1.029953
• LogD (pH = 7.4): 2.8037043
• Log P: 3.6346815
• 摩尔折射率: 114.6194 cm^3
• 极化性: 44.775402 Å^3
• 极化表面积: 41.37 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: 3.89
• LOG S: -5.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3