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

• ChemBase编号: 437833
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2cc(OC)ccc2)CCC3)c(n(nc1)CC)C
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1C)CC
• InChI: InChI=1S/C23H30N4O2/c1-4-27-16(2)20(13-24-27)21-12-18-15-25(14-17-7-5-8-19(11-17)29-3)22(28)23(18)9-6-10-26(21)23/h5,7-8,11,13,18,21H,4,6,9-10,12,14-15H2,1-3H3/t18-,21-,23-/m0/s1
• InChIKey: NXOKBCCFBSEUEZ-HARLFGEKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-2-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethyl-5-methylpyrazol-4-yl)-2-[(3-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-2-(3-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): -0.49460864
• LogD (pH = 7.4): 1.2766335
• Log P: 2.2317708
• 摩尔折射率: 124.6808 cm^3
• 极化性: 43.570446 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: 2.44
• LOG S: -3.07
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3