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

• ChemBase编号: 766527
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2cc(Cl)ccc2)CCC3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN4O/c1-3-27-15(2)19(12-24-27)20-11-17-14-25(13-16-6-4-7-18(23)10-16)21(28)22(17)8-5-9-26(20)22/h4,6-7,10,12,17,20H,3,5,8-9,11,13-14H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: POMXIYSAJLJEFL-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(1-ethyl-5-methyl-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-ethyl-5-methylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1-ethyl-5-methyl-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): 0.28336453
• LogD (pH = 7.4): 2.0555968
• Log P: 2.993487
• 摩尔折射率: 123.0224 cm^3
• 极化性: 42.9187 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: 3.24
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3