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

• ChemBase编号: 830096
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H27N3O4/c1-12-8-16(26-21-12)9-15-10-25-11-17(15)20-18(23)13-4-6-22(7-5-13)19(24)14-2-3-14/h8,13-15,17H,2-7,9-11H2,1H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: FICCKNMPFUVCAP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.981594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09437005
• LogD (pH = 7.4): -0.09436417
• Log P: -0.09436409
• 摩尔折射率: 95.5468 cm^3
• 极化性: 36.691284 Å^3
• 极化表面积: 84.67 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: -0.48
• LOG S: -2.73
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5