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

• ChemBase编号: 559460
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1[nH]nc(c1)C)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1[nH]nc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-10-17(23-22-14)18-11-16-13-24(12-15-6-3-4-7-19(15)27-2)20(26)21(16)8-5-9-25(18)21/h3-4,6-7,10,16,18H,5,8-9,11-13H2,1-2H3,(H,22,23)/t16-,18-,21-/m0/s1
• InChIKey: UQNVYUGWHUUQPQ-MDKPJZGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5356865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54263693
• LogD (pH = 7.4): 1.1518818
• Log P: 1.6030967
• 摩尔折射率: 104.0355 cm^3
• 极化性: 39.96902 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3