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

• ChemBase编号: 446049
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N[C@@H]1[C@H](CN(C1)CC(=O)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccc([nH]c1=O)C(C)C)CC(=O)N)C
• InChI: InChI=1S/C18H28N4O3/c1-10(2)13-7-22(9-16(19)23)8-15(13)21-18(25)12-5-6-14(11(3)4)20-17(12)24/h5-6,10-11,13,15H,7-9H2,1-4H3,(H2,19,23)(H,20,24)(H,21,25)/t13-,15+/m1/s1
• InChIKey: WLZCBOONVGXYKN-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.694761
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.839507
• LogD (pH = 7.4): -0.29497853
• Log P: -0.040795222
• 摩尔折射率: 97.7117 cm^3
• 极化性: 37.11309 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.14
• LOG S: -3.17
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 6