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

• ChemBase编号: 581959
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n[nH]cc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc[nH]n1
• InChI: InChI=1S/C20H24N4O2/c1-26-18-6-3-2-5-14(18)12-23-13-15-11-17(16-7-9-21-22-16)24-10-4-8-20(15,24)19(23)25/h2-3,5-7,9,15,17H,4,8,10-13H2,1H3,(H,21,22)/t15-,17-,20-/m0/s1
• InChIKey: QOUBHIIMGNIIPM-KNBMTAEXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02937433
• LogD (pH = 7.4): 1.5239512
• Log P: 1.7853866
• 摩尔折射率: 99.1194 cm^3
• 极化性: 38.208836 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: 1.68
• LOG S: -2.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3