6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 326287
• 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)c1ncc(C(=O)O)cc1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c23-18(13-5-7-26-8-6-13)21-16-11-22(10-15(16)12-1-2-12)17-4-3-14(9-20-17)19(24)25/h3-4,9,12-13,15-16H,1-2,5-8,10-11H2,(H,21,23)(H,24,25)/t15-,16+/m1/s1
• InChIKey: KHYFWXBEATXPEL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-{(3S*,4R*)-3-cyclopropyl-4-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-1-pyrrolidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9793044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4618844
• LogD (pH = 7.4): -1.4297273
• Log P: -0.40563703
• 摩尔折射率: 96.3741 cm^3
• 极化性: 36.609764 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: 1.26
• LOG S: -2.9
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5