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

• ChemBase编号: 391780
• 分子式: C24H31ClN4O
• 平均质量: 426.98214
• 单一同位素质量: 426.21863931
• SMILES: c1(c(n(nc1C)C(C)C)C)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C24H31ClN4O/c1-15(2)29-17(4)22(16(3)26-29)21-12-19-14-27(13-18-7-5-8-20(25)11-18)23(30)24(19)9-6-10-28(21)24/h5,7-8,11,15,19,21H,6,9-10,12-14H2,1-4H3/t19-,21-,24-/m0/s1
• InChIKey: GCXVHOUMCCBZQU-PTLVVNQVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-5-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-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): 0.7332963
• LogD (pH = 7.4): 2.4964833
• Log P: 3.541432
• 摩尔折射率: 132.0327 cm^3
• 极化性: 46.518913 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3