1-cyclohexyl-4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]piperazin-2-one

• ChemBase编号: 822747
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H](N2CC(=O)N(CC2)C2CCCCC2)[C@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N1CCN(C(=O)C1)C1CCCCC1)O
• InChI: InChI=1S/C22H31N3O4/c1-29-18-9-7-16(8-10-18)22(28)24-13-19(20(26)14-24)23-11-12-25(21(27)15-23)17-5-3-2-4-6-17/h7-10,17,19-20,26H,2-6,11-15H2,1H3/t19-,20-/m0/s1
• InChIKey: HASFGCZPRZYZKV-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]piperazin-2-one
• 别名: 1-cyclohexyl-4-[(3S*,4S*)-4-hydroxy-1-(4-methoxybenzoyl)-3-pyrrolidinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.164203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8839422
• LogD (pH = 7.4): 1.13197
• Log P: 1.136257
• 摩尔折射率: 109.8212 cm^3
• 极化性: 42.649117 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.25
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3