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

• ChemBase编号: 342884
• 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](c4c(n5nccc5)ccc(c4)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: Cc1ccc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1)n1cccn1
• InChI: InChI=1S/C24H30N4O/c1-17-8-9-21(28-13-5-11-25-28)20(14-17)22-15-18-16-26(19-6-2-3-7-19)23(29)24(18)10-4-12-27(22)24/h5,8-9,11,13-14,18-19,22H,2-4,6-7,10,12,15-16H2,1H3/t18-,22-,24-/m0/s1
• InChIKey: XBDPEQIMKMJYBA-OEOAZWSVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-[5-methyl-2-(pyrazol-1-yl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-[5-methyl-2-(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): 0.42669892
• LogD (pH = 7.4): 2.013481
• Log P: 3.6346815
• 摩尔折射率: 114.6194 cm^3
• 极化性: 44.77627 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: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3