N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 375667
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC2CCC2)C(C)C)c[nH]c(=O)cc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccc(=O)[nH]c1)CC1CCC1)C
• InChI: InChI=1S/C18H27N3O2/c1-12(2)15-10-21(9-13-4-3-5-13)11-16(15)20-18(23)14-6-7-17(22)19-8-14/h6-8,12-13,15-16H,3-5,9-11H2,1-2H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: WZQXNZHITSEWJQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-isopropylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-isopropyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.652651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.164366
• LogD (pH = 7.4): -1.0878727
• Log P: 0.97778136
• 摩尔折射率: 91.4581 cm^3
• 极化性: 35.156563 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.61
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5