2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 535485
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(CC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)[C@@H](CCC[C@@H]1C)C
• Canonical SMILES: O=C(CN1[C@H](C)CCC[C@@H]1C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H29N3O3/c1-12-7-16(24-20-12)8-15-10-23-11-17(15)19-18(22)9-21-13(2)5-4-6-14(21)3/h7,13-15,17H,4-6,8-11H2,1-3H3,(H,19,22)/t13-,14+,15-,17+/m1/s1
• InChIKey: CSUQDSARFMBGFK-DLTWYDFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.743272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4480436
• LogD (pH = 7.4): 0.31213525
• Log P: 0.9873342
• 摩尔折射率: 92.5587 cm^3
• 极化性: 35.842255 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: 1.9
• LOG S: -3.27
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5