3-({2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 372578
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(CN1C[C@](C(C1)(C)C)(C)O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-12-5-6-13(16(22)23)7-14(12)8-19-15(21)9-20-10-17(2,3)18(4,24)11-20/h5-7,24H,8-11H2,1-4H3,(H,19,21)(H,22,23)/t18-/m0/s1
• InChIKey: SGTJFXOLSJROHA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.1189485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1965228
• LogD (pH = 7.4): -1.3065585
• Log P: -1.1905026
• 摩尔折射率: 91.958 cm^3
• 极化性: 35.472496 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 2.1
• LOG S: -3.43
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5