(3S,4S)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 685419
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1scc(c1)CN(C)C)c1ncccc1)C(=O)O
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C18H23N3O2S/c1-20(2)8-13-7-14(24-12-13)9-21-10-15(16(11-21)18(22)23)17-5-3-4-6-19-17/h3-7,12,15-16H,8-11H2,1-2H3,(H,22,23)/t15-,16-/m1/s1
• InChIKey: RGSILPCJRJDQIR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6218948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.227501
• LogD (pH = 7.4): -1.4522493
• Log P: -0.8365487
• 摩尔折射率: 95.595 cm^3
• 极化性: 37.08117 Å^3
• 极化表面积: 56.67 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: 1.01
• LOG S: -3.35
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6