2-{1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 780389
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCN2CCN(CCC2)C)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-21-9-4-10-22(14-13-21)11-8-19(24)23-12-7-16(15-23)17-5-2-3-6-18(17)20(25)26/h2-3,5-6,16H,4,7-15H2,1H3,(H,25,26)
• InChIKey: OSYCXSXAKOHJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8677993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.017899
• LogD (pH = 7.4): -1.7233567
• Log P: -1.7265381
• 摩尔折射率: 102.667 cm^3
• 极化性: 39.39581 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5