methyl (2S)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate

• ChemBase编号: 409319
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: c1(C(=O)N[C@H](C(=O)OC)C(C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H32N2O6/c1-14(2)20(23(28)30-4)24-21(26)18-13-17(29-3)7-8-19(18)31-16-9-11-25(12-10-16)22(27)15-5-6-15/h7-8,13-16,20H,5-6,9-12H2,1-4H3,(H,24,26)/t20-/m0/s1
• InChIKey: MANYCDRPVIWXSK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate
• 别名: methyl N-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 13.75338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8458529
• LogD (pH = 7.4): 1.845853
• Log P: 1.8458532
• 摩尔折射率: 114.4242 cm^3
• 极化性: 44.5554 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.34
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6