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

• ChemBase编号: 395826
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(n(nc1C)C(C)C)C)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)C1CCCC1)CCC2
• Canonical SMILES: CC(n1nc(c(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1)C)C
• InChI: InChI=1S/C22H34N4O/c1-14(2)26-16(4)20(15(3)23-26)19-12-17-13-24(18-8-5-6-9-18)21(27)22(17)10-7-11-25(19)22/h14,17-19H,5-13H2,1-4H3/t17-,19-,22-/m0/s1
• InChIKey: VAAOTFNCXKTTSR-JLMWRMLUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(1-isopropyl-3,5-dimethyl-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): -0.28233707
• LogD (pH = 7.4): 1.4742087
• Log P: 2.567616
• 摩尔折射率: 119.0285 cm^3
• 极化性: 41.70145 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: 2.73
• LOG S: -4.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2