5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 365561
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1ncc(cc1Cl)C(=O)O)C
• InChI: InChI=1S/C15H20ClN3O2/c1-18(2)13-8-19(7-11(13)9-3-4-9)14-12(16)5-10(6-17-14)15(20)21/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,20,21)/t11-,13+/m1/s1
• InChIKey: FRXDRTXSEIDDKH-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.7574053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.303035
• LogD (pH = 7.4): -0.30073234
• Log P: -0.2983429
• 摩尔折射率: 83.0537 cm^3
• 极化性: 31.468718 Å^3
• 极化表面积: 56.67 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: 2.74
• LOG S: -3.8
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4