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

• ChemBase编号: 856460
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(OC)cccc2)CCC3)c(nn(c1C)CC)C
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C24H32N4O2/c1-5-28-17(3)22(16(2)25-28)20-13-19-15-26(14-18-9-6-7-10-21(18)30-4)23(29)24(19)11-8-12-27(20)24/h6-7,9-10,19-20H,5,8,11-15H2,1-4H3/t19-,20-,24-/m0/s1
• InChIKey: QZZLMONVJYWHPD-SKPFHBQLSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methoxybenzyl)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): -0.4557419
• LogD (pH = 7.4): 1.3059158
• Log P: 2.363141
• 摩尔折射率: 129.2723 cm^3
• 极化性: 45.33179 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: 2.66
• LOG S: -3.81
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3