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

• ChemBase编号: 459700
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)CCc2ccccc2)CCC3)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-3-26-16-20(17(2)24-26)21-14-19-15-25(13-10-18-8-5-4-6-9-18)22(28)23(19)11-7-12-27(21)23/h4-6,8-9,16,19,21H,3,7,10-15H2,1-2H3/t19-,21-,23-/m0/s1
• InChIKey: VQTQYJIMERZKQU-RRPUWOKSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethyl-3-methylpyrazol-4-yl)-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)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): -0.15177642
• LogD (pH = 7.4): 1.6166418
• Log P: 2.6099122
• 摩尔折射率: 122.4144 cm^3
• 极化性: 42.89848 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4