N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 399466
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(c2nc(ncc2CC)C)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: CCc1cnc(nc1N1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-14-10-21-13(2)22-19(14)24-11-17(15-4-5-15)18(12-24)23-20(25)16-6-8-26-9-7-16/h10,15-18H,3-9,11-12H2,1-2H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: QOGNCEWSICTBDT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.352344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7381634
• LogD (pH = 7.4): 2.3664076
• Log P: 2.3856564
• 摩尔折射率: 102.2057 cm^3
• 极化性: 38.710922 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5