1-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 488758
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CN1CCCCCC1=O
• InChI: InChI=1S/C19H32N2O4/c1-15-13-21(10-8-19(15,24)16-6-11-25-12-7-16)18(23)14-20-9-4-2-3-5-17(20)22/h15-16,24H,2-14H2,1H3/t15-,19+/m1/s1
• InChIKey: ALBOVIIQAXHSLN-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-2-azepanone

理论计算性质

JChem

• Acid pKa: 14.271398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20546442
• LogD (pH = 7.4): -0.20546442
• Log P: -0.20546436
• 摩尔折射率: 95.3806 cm^3
• 极化性: 37.301556 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.45
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3