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

• ChemBase编号: 840762
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)C2CCCC2)CCC3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C24H30N4O/c1-26-16-20(22(25-26)17-8-3-2-4-9-17)21-14-18-15-27(19-10-5-6-11-19)23(29)24(18)12-7-13-28(21)24/h2-4,8-9,16,18-19,21H,5-7,10-15H2,1H3/t18-,21-,24-/m0/s1
• InChIKey: GUZLRANSNNKHJX-XZOYJPPVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(1-methyl-3-phenylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(1-methyl-3-phenyl-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): 0.3882579
• LogD (pH = 7.4): 2.051598
• Log P: 3.4963772
• 摩尔折射率: 124.8841 cm^3
• 极化性: 45.464924 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: 3.25
• LOG S: -4.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3