methyl (2R)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate

• ChemBase编号: 700599
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: c1(C(=O)N[C@@H](C(=O)OC)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H28N2O6/c1-13(21(26)28-3)22-19(24)17-12-16(27-2)6-7-18(17)29-15-8-10-23(11-9-15)20(25)14-4-5-14/h6-7,12-15H,4-5,8-11H2,1-3H3,(H,22,24)/t13-/m1/s1
• InChIKey: YVFXGWCZIAJCMY-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate
• IUPAC传统名: methyl (2R)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate
• 别名: methyl N-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-D-alaninate

理论计算性质

JChem

• Acid pKa: 13.760736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9583577
• LogD (pH = 7.4): 0.95835775
• Log P: 0.95835793
• 摩尔折射率: 105.4286 cm^3
• 极化性: 40.892017 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.19
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6