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

• ChemBase编号: 430116
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1c(Cl)cccc1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O/c1-22-12-14-9-17(23-8-4-7-19(14,23)18(22)25)13-10-21-24(11-13)16-6-3-2-5-15(16)20/h2-3,5-6,10-11,14,17H,4,7-9,12H2,1H3/t14-,17-,19-/m0/s1
• InChIKey: ZKUQKADPDYOGTK-FNHZYXHNSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[1-(2-chlorophenyl)pyrazol-4-yl]-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-2-methylhexahydro-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): -0.28148267
• LogD (pH = 7.4): 1.4925821
• Log P: 2.3706028
• 摩尔折射率: 97.9698 cm^3
• 极化性: 38.24376 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2