(3S,4S)-1-(1,4-dimethylpiperidine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 454774
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)C2(CCN(CC2)C)C)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H25N3O3/c1-18(6-9-20(2)10-7-18)17(24)21-11-13(14(12-21)16(22)23)15-5-3-4-8-19-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H,22,23)/t13-,14-/m1/s1
• InChIKey: ZDKIOFVZBQNHAZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1,4-dimethylpiperidine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1,4-dimethylpiperidine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1,4-dimethylpiperidin-4-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7124722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0392573
• LogD (pH = 7.4): -2.006611
• Log P: -2.0013597
• 摩尔折射率: 90.0483 cm^3
• 极化性: 35.173183 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.05
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3