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

• ChemBase编号: 465430
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(C)cccc2)CCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C)C
• InChI: InChI=1S/C24H32N4O/c1-4-11-27-16-21(18(3)25-27)22-13-20-15-26(14-19-9-6-5-8-17(19)2)23(29)24(20)10-7-12-28(22)24/h5-6,8-9,16,20,22H,4,7,10-15H2,1-3H3/t20-,22-,24-/m0/s1
• InChIKey: VWLZSCZGWKVLDH-SSPYTLHUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3-methyl-1-propylpyrazol-4-yl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(3-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): 0.6273972
• LogD (pH = 7.4): 2.398477
• Log P: 3.3571947
• 摩尔折射率: 127.2246 cm^3
• 极化性: 44.66177 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: 3.5
• LOG S: -3.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3