1-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase编号: 615370
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCN1CCCCCC1=O
• InChI: InChI=1S/C16H28N2O3/c1-13-12-18(11-8-16(13,2)21)15(20)7-10-17-9-5-3-4-6-14(17)19/h13,21H,3-12H2,1-2H3/t13-,16+/m1/s1
• InChIKey: CYYSIRNKHDFRIM-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC传统名: 1-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-oxopropyl}azepan-2-one
• 别名: 1-{3-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]-3-oxopropyl}-2-azepanone

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.033430822
• LogD (pH = 7.4): -0.033430547
• Log P: -0.03343052
• 摩尔折射率: 81.5351 cm^3
• 极化性: 31.797655 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3