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

• ChemBase编号: 698974
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C5Cc6c(C5)cccc6)C[C@@H]4C2)CCC3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30N4O/c1-30-18-24(26(29-30)19-8-3-2-4-9-19)25-16-22-17-31(27(33)28(22)12-7-13-32(25)28)23-14-20-10-5-6-11-21(20)15-23/h2-6,8-11,18,22-23,25H,7,12-17H2,1H3/t22-,25-,28-/m0/s1
• InChIKey: ZIFWXIPKTXSMMR-ULNCZQIZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-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-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-3-phenylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1269392
• LogD (pH = 7.4): 2.778009
• Log P: 4.254465
• 摩尔折射率: 140.8183 cm^3
• 极化性: 51.395344 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3