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

• ChemBase编号: 449468
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)C)CCC3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C17H26N4O/c1-4-7-21-12(2)14(10-18-21)15-9-13-11-19(3)16(22)17(13)6-5-8-20(15)17/h10,13,15H,4-9,11H2,1-3H3/t13-,15-,17-/m0/s1
• InChIKey: FJPYRNYIRUGNEF-QRTARXTBSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-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-methyl-5-(5-methyl-1-propylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-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): -1.6409096
• LogD (pH = 7.4): 0.11895739
• Log P: 1.1874914
• 摩尔折射率: 98.129 cm^3
• 极化性: 33.304714 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: 1.35
• LOG S: -2.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1