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

• ChemBase编号: 742472
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1scc(c1)CN(C)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN2O2S/c1-21(2)8-13-7-16(25-12-13)9-22-10-17(18(11-22)19(23)24)14-3-5-15(20)6-4-14/h3-7,12,17-18H,8-11H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: WYUJXNBTPIRSLF-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6984272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0889254
• LogD (pH = 7.4): -0.31206226
• Log P: 0.35337123
• 摩尔折射率: 98.4432 cm^3
• 极化性: 37.649834 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6