methyl (2S,3S)-2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-3-methylpentanoate

• ChemBase编号: 774052
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: N(C(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C22H32N2O6/c1-6-14(2)20(22(27)29-5)23-21(26)16-7-8-18(19(13-16)28-4)30-17-9-11-24(12-10-17)15(3)25/h7-8,13-14,17,20H,6,9-12H2,1-5H3,(H,23,26)/t14-,20-/m0/s1
• InChIKey: CYFQACIFEGDAHE-XOBRGWDASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-3-methylpentanoate
• 别名: methyl N-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 14.723478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5106255
• LogD (pH = 7.4): 1.5106256
• Log P: 1.5106256
• 摩尔折射率: 111.626 cm^3
• 极化性: 43.439117 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: 1.39
• LOG S: -3.94
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6