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

• ChemBase编号: 594980
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C1(=O)[C@@]23N([C@H](c4c(nn(c4)CCC)C)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: CCCn1nc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1cccc(c1)OC)C
• InChI: InChI=1S/C23H30N4O2/c1-4-10-25-15-20(16(2)24-25)21-12-17-14-26(18-7-5-8-19(13-18)29-3)22(28)23(17)9-6-11-27(21)23/h5,7-8,13,15,17,21H,4,6,9-12,14H2,1-3H3/t17-,21-,23-/m0/s1
• InChIKey: XYQLQBVRNQQUDD-HYVJGQCMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(3-methyl-1-propylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxyphenyl)-5-(3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1188702
• LogD (pH = 7.4): 1.8866118
• Log P: 2.6195874
• 摩尔折射率: 123.8116 cm^3
• 极化性: 43.5595 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2