methyl 3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]propanoate

• ChemBase编号: 721718
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CCC(=O)OC)cccn1
• Canonical SMILES: COC(=O)CCC(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-21(15-8-4-3-5-9-15)18-14(7-6-12-19-18)13-20-16(22)10-11-17(23)24-2/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,20,22)
• InChIKey: OISBSHRKMCZIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]propanoate
• 别名: methyl 4-[({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)amino]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.472158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4746974
• LogD (pH = 7.4): 2.148302
• Log P: 2.172717
• 摩尔折射率: 93.237 cm^3
• 极化性: 35.762894 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7