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

• ChemBase编号: 850189
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H26N4O3/c20-17(24)14-2-1-7-21-18(14)23-10-15(12-3-4-12)16(11-23)22-19(25)13-5-8-26-9-6-13/h1-2,7,12-13,15-16H,3-6,8-11H2,(H2,20,24)(H,22,25)/t15-,16+/m1/s1
• InChIKey: ZMIRFMDZLPDKDH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30248487
• LogD (pH = 7.4): 0.44479
• Log P: 0.44697094
• 摩尔折射率: 98.1963 cm^3
• 极化性: 37.100945 Å^3
• 极化表面积: 97.55 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.24
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5