N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 441862
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2noc(c2)C)C1)C1CCCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCCC1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-20-19(25)17-11-14(21-18(24)16-10-13(2)26-22-16)12-23(17)15-8-6-4-5-7-9-15/h10,14-15,17H,3-9,11-12H2,1-2H3,(H,20,25)(H,21,24)/t14-,17-/m0/s1
• InChIKey: PPNFNVJIKUOANT-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: (4S)-1-cycloheptyl-N-ethyl-4-{[(5-methylisoxazol-3-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.532315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67184246
• LogD (pH = 7.4): 1.073229
• Log P: 1.6716858
• 摩尔折射率: 99.7511 cm^3
• 极化性: 38.0151 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.61
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5