(3S,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 664342
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H23N3O3/c1-4-5-12-9-19(10-13(12)16(21)22)15(20)11-6-7-14(17-8-11)18(2)3/h6-8,12-13H,4-5,9-10H2,1-3H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: MMSPQLKSAYZXFU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.850076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15842684
• LogD (pH = 7.4): -1.3821473
• Log P: 0.62527186
• 摩尔折射率: 84.8155 cm^3
• 极化性: 31.636091 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.63
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5