N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 515393
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2noc(c2)C)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1noc(c1)C)CC
• InChI: InChI=1S/C19H30N4O4/c1-4-22(5-2)19(25)17-11-14(12-23(17)15-6-8-26-9-7-15)20-18(24)16-10-13(3)27-21-16/h10,14-15,17H,4-9,11-12H2,1-3H3,(H,20,24)/t14-,17+/m1/s1
• InChIKey: GENRCWTZXWMQEG-PBHICJAKSA-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]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[(5-methylisoxazol-3-yl)carbonyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.5339155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.032931
• LogD (pH = 7.4): -0.3909946
• Log P: -0.030483268
• 摩尔折射率: 102.2567 cm^3
• 极化性: 38.740303 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6