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

• ChemBase编号: 431848
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nocc2)C1)C1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)NC(=O)c1nocc1)CC
• InChI: InChI=1S/C19H31N5O3/c1-4-23(5-2)19(26)17-12-14(20-18(25)16-8-11-27-21-16)13-24(17)15-6-9-22(3)10-7-15/h8,11,14-15,17H,4-7,9-10,12-13H2,1-3H3,(H,20,25)/t14-,17+/m1/s1
• InChIKey: GZWLANWIIHCEIG-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4R)-N,N-diethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-(1-methylpiperidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.422091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8917603
• LogD (pH = 7.4): -1.8090236
• Log P: -0.16442455
• 摩尔折射率: 104.0826 cm^3
• 极化性: 39.619686 Å^3
• 极化表面积: 81.92 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: -0.75
• LOG S: -2.62
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 6