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

• ChemBase编号: 447896
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)[C@@]23N([C@H](c4c(nn(c4)C)C)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-18(13-23(2)22-14)19-10-15-12-24(16-6-4-7-17(11-16)27-3)20(26)21(15)8-5-9-25(19)21/h4,6-7,11,13,15,19H,5,8-10,12H2,1-3H3/t15-,19-,21-/m0/s1
• InChIKey: CSKSILKWGMJYKT-ZRCAFCQKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82395846
• LogD (pH = 7.4): 0.94838196
• Log P: 1.740257
• 摩尔折射率: 114.539 cm^3
• 极化性: 39.8784 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.2
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2