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

• ChemBase编号: 581186
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)CC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: CCn1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN4O/c1-2-25-13-16(11-23-25)19-10-17-14-24(12-15-5-3-6-18(22)9-15)20(27)21(17)7-4-8-26(19)21/h3,5-6,9,11,13,17,19H,2,4,7-8,10,12,14H2,1H3/t17-,19-,21-/m0/s1
• InChIKey: OZWKHPMPTFKOSI-CUWPLCDZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(1-ethyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(1-ethylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1-ethyl-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): 0.2732286
• LogD (pH = 7.4): 2.042615
• Log P: 2.7939255
• 摩尔折射率: 117.8727 cm^3
• 极化性: 41.15729 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: 3.02
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3