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

• ChemBase编号: 792306
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)C
• InChI: InChI=1S/C19H28N4O3/c1-21-9-5-15(6-10-21)22(2)13-18(24)23-11-16(17(12-23)19(25)26)14-3-7-20-8-4-14/h3-4,7-8,15-17H,5-6,9-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: ZWZZWFSJBIVJSK-DLBZAZTESA-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-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[N-methyl-N-(1-methylpiperidin-4-yl)glycyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6658041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4337687
• LogD (pH = 7.4): -3.3794205
• Log P: -3.3579035
• 摩尔折射率: 99.176 cm^3
• 极化性: 38.538445 Å^3
• 极化表面积: 76.98 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.1
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5