N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 429105
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(C1(N2CCCC2)CCCCC1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-15-11-17(26-22-15)12-16-13-25-14-18(16)21-19(24)20(7-3-2-4-8-20)23-9-5-6-10-23/h11,16,18H,2-10,12-14H2,1H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: BKKOZRXUHRBPJZ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1-pyrrolidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.50689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3744509
• LogD (pH = 7.4): 0.2867992
• Log P: 1.7370331
• 摩尔折射率: 100.1741 cm^3
• 极化性: 38.794113 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.38
• LOG S: -3.01
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5