N-[(3S,5S)-5-(ethylcarbamoyl)-1-[1-(propan-2-yl)piperidin-4-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 410482
• 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)NCC)C[C@H](NC(=O)c2nocc2)C1)C1CCN(CC1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C(C)C)NC(=O)c1nocc1
• InChI: InChI=1S/C19H31N5O3/c1-4-20-19(26)17-11-14(21-18(25)16-7-10-27-22-16)12-24(17)15-5-8-23(9-6-15)13(2)3/h7,10,13-15,17H,4-6,8-9,11-12H2,1-3H3,(H,20,26)(H,21,25)/t14-,17-/m0/s1
• InChIKey: AEWAPYYBNFLWCC-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[1-(propan-2-yl)piperidin-4-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-isopropylpiperidin-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-N-ethyl-1-(1-isopropylpiperidin-4-yl)-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.421562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6543956
• LogD (pH = 7.4): -2.099036
• Log P: 0.028474398
• 摩尔折射率: 103.6047 cm^3
• 极化性: 39.619686 Å^3
• 极化表面积: 90.71 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: 2
• Log P: -0.71
• LOG S: -2.66
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 6