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

• ChemBase编号: 415653
• 分子式: C23H29ClN4O
• 平均质量: 412.95556
• 单一同位素质量: 412.20298925
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2cc(Cl)ccc2)CCC3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H29ClN4O/c1-3-9-28-16(2)20(13-25-28)21-12-18-15-26(14-17-6-4-7-19(24)11-17)22(29)23(18)8-5-10-27(21)23/h4,6-7,11,13,18,21H,3,5,8-10,12,14-15H2,1-2H3/t18-,21-,23-/m0/s1
• InChIKey: JELCPWYOQCRRGM-HARLFGEKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(5-methyl-1-propyl-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-(5-methyl-1-propylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(5-methyl-1-propyl-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): 0.8060747
• LogD (pH = 7.4): 2.5783172
• Log P: 3.516009
• 摩尔折射率: 127.5464 cm^3
• 极化性: 44.758533 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: 3.77
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3