N-[(2R,4R,6S)-2-cyclohexyl-6-[2-methyl-1-(morpholin-4-yl)propan-2-yl]oxan-4-yl]acetamide

• ChemBase编号: 763252
• 分子式: C21H38N2O3
• 平均质量: 366.53802
• 单一同位素质量: 366.28824309
• SMILES: O1[C@H](C(CN2CCOCC2)(C)C)C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)C(CN1CCOCC1)(C)C)C1CCCCC1
• InChI: InChI=1S/C21H38N2O3/c1-16(24)22-18-13-19(17-7-5-4-6-8-17)26-20(14-18)21(2,3)15-23-9-11-25-12-10-23/h17-20H,4-15H2,1-3H3,(H,22,24)/t18-,19-,20+/m1/s1
• InChIKey: XNWLAUFRBOULRD-AQNXPRMDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-[2-methyl-1-(morpholin-4-yl)propan-2-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-[2-methyl-1-(morpholin-4-yl)propan-2-yl]oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(1,1-dimethyl-2-morpholin-4-ylethyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.062027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19097005
• LogD (pH = 7.4): 1.8437036
• Log P: 2.2201703
• 摩尔折射率: 103.6418 cm^3
• 极化性: 41.33995 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5