(3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 318948
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(cc1)OCC)C(C)C)C(=O)O
• Canonical SMILES: CCOc1ccc(cn1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H24N2O3/c1-4-21-15-6-5-12(7-17-15)8-18-9-13(11(2)3)14(10-18)16(19)20/h5-7,11,13-14H,4,8-10H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: QLZSBEVTFNQBGM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1016555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36015144
• LogD (pH = 7.4): -0.36326036
• Log P: -0.35929286
• 摩尔折射率: 81.2172 cm^3
• 极化性: 31.676998 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.46
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6