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

• ChemBase编号: 339175
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)c2ccccc2)CCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-11-24-15-19(16(2)23-24)20-13-17-14-25(18-8-5-4-6-9-18)21(27)22(17)10-7-12-26(20)22/h4-6,8-9,15,17,20H,3,7,10-14H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: ZJCUJVGFTYYTSM-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3-methyl-1-propylpyrazol-4-yl)-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-phenylhexahydro-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): 0.18327838
• LogD (pH = 7.4): 1.9568362
• Log P: 2.7772586
• 摩尔折射率: 117.3484 cm^3
• 极化性: 41.043438 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2