N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 357305
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnccc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C20H30N4O3/c1-3-23(4-2)20(26)18-12-16(14-24(18)17-7-10-27-11-8-17)22-19(25)15-6-5-9-21-13-15/h5-6,9,13,16-18H,3-4,7-8,10-12,14H2,1-2H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: WOBBSAFUXBSDQW-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.930042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3551896
• LogD (pH = 7.4): -0.65527004
• Log P: -0.19811274
• 摩尔折射率: 103.8801 cm^3
• 极化性: 40.03242 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6