(3S,4R)-1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 320600
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(C1CCN(CC1)C)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C21H31N3O3/c1-15-6-4-5-7-17(15)18-12-24(13-19(18)21(26)27)20(25)14-23(3)16-8-10-22(2)11-9-16/h4-7,16,18-19H,8-14H2,1-3H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: BYXCGOSGXFZTCX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[N-methyl-N-(1-methylpiperidin-4-yl)glycyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.075458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5956957
• LogD (pH = 7.4): -1.646678
• Log P: -1.6263645
• 摩尔折射率: 106.3741 cm^3
• 极化性: 41.189137 Å^3
• 极化表面积: 64.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 64.09 Å^2