(3S,4S)-1-[2-(dimethylamino)pyridine-3-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 465440
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2c(nccc2)N(C)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccnc1N(C)C)C
• InChI: InChI=1S/C16H23N3O3/c1-10(2)12-8-19(9-13(12)16(21)22)15(20)11-6-5-7-17-14(11)18(3)4/h5-7,10,12-13H,8-9H2,1-4H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: ZCHCXHLWFCRIFV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(dimethylamino)pyridine-3-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(dimethylamino)pyridine-3-carbonyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[2-(dimethylamino)-3-pyridinyl]carbonyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.113769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18924826
• LogD (pH = 7.4): -1.3760155
• Log P: 0.4303563
• 摩尔折射率: 84.7631 cm^3
• 极化性: 31.637821 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.05
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4