N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(morpholin-4-yl)pyridin-3-yl]oxan-4-yl]acetamide

• ChemBase编号: 690508
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(N2CCOCC2)nccc1)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccnc1N1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-16(26)24-18-14-20(17-6-3-2-4-7-17)28-21(15-18)19-8-5-9-23-22(19)25-10-12-27-13-11-25/h5,8-9,17-18,20-21H,2-4,6-7,10-15H2,1H3,(H,24,26)/t18-,20-,21+/m1/s1
• InChIKey: VYFAWBOCOOWMTQ-NRSPTQNISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(morpholin-4-yl)pyridin-3-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(morpholin-4-yl)pyridin-3-yl]oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(2-morpholin-4-ylpyridin-3-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.643255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7888663
• LogD (pH = 7.4): 2.3620474
• Log P: 2.3791928
• 摩尔折射率: 109.1958 cm^3
• 极化性: 42.282864 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.33
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4