4-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 578101
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)c1cc(C(=O)O)ncc1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c23-18(13-4-7-26-8-5-13)21-17-11-22(10-15(17)12-1-2-12)14-3-6-20-16(9-14)19(24)25/h3,6,9,12-13,15,17H,1-2,4-5,7-8,10-11H2,(H,21,23)(H,24,25)/t15-,17+/m1/s1
• InChIKey: YXQFTRQTBUJKAU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 4-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyridine-2-carboxylic acid
• 别名: 4-{(3S*,4R*)-3-cyclopropyl-4-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-1-pyrrolidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.190857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6346293
• LogD (pH = 7.4): -0.651247
• Log P: -0.6341657
• 摩尔折射率: 95.6886 cm^3
• 极化性: 36.6121 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5