(5S,9aS,9bS)-2-cyclopentyl-5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 339134
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: C1(=O)[C@@]23N([C@H](c4c(n5nccc5)cc(cc4C)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C25H32N4O/c1-17-13-18(2)23(22(14-17)29-12-6-10-26-29)21-15-19-16-27(20-7-3-4-8-20)24(30)25(19)9-5-11-28(21)25/h6,10,12-14,19-21H,3-5,7-9,11,15-16H2,1-2H3/t19-,21-,25-/m0/s1
• InChIKey: LHAAXZIRWBYRKJ-OWHZGTRUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]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): 0.8663429
• LogD (pH = 7.4): 2.3664708
• Log P: 4.1481028
• 摩尔折射率: 119.6606 cm^3
• 极化性: 46.543602 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: 4.34
• LOG S: -4.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3