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

• ChemBase编号: 470912
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n[nH]c(c1)CC(C)C)Cc1c(C)cccc1)CCC2
• Canonical SMILES: CC(Cc1[nH]nc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C)C
• InChI: InChI=1S/C24H32N4O/c1-16(2)11-20-13-21(26-25-20)22-12-19-15-27(14-18-8-5-4-7-17(18)3)23(29)24(19)9-6-10-28(22)24/h4-5,7-8,13,16,19,22H,6,9-12,14-15H2,1-3H3,(H,25,26)/t19-,22-,24-/m0/s1
• InChIKey: RMVHPJYEBXPSQT-APTRMMRNSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-isobutyl-1H-pyrazol-3-yl)-2-(2-methylbenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.307973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.037765
• LogD (pH = 7.4): 3.6206737
• Log P: 3.9101508
• 摩尔折射率: 116.5207 cm^3
• 极化性: 44.7452 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4