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

• ChemBase编号: 638696
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2ccc(cc2)OC)CCC3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C27H30N4O2/c1-29-18-23(25(28-29)20-7-4-3-5-8-20)24-15-21-17-30(16-19-9-11-22(33-2)12-10-19)26(32)27(21)13-6-14-31(24)27/h3-5,7-12,18,21,24H,6,13-17H2,1-2H3/t21-,24-,27-/m0/s1
• InChIKey: NENWRKIQVAFVHL-DDZLNHKNSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(1-methyl-3-phenylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(4-methoxybenzyl)-5-(1-methyl-3-phenyl-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): 0.6034546
• LogD (pH = 7.4): 2.2686563
• Log P: 3.7084773
• 摩尔折射率: 139.5467 cm^3
• 极化性: 50.935917 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: 3.5
• LOG S: -3.32
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4