3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-methylmorpholin-2-yl)ethyl]propanamide

• ChemBase编号: 689959
• 分子式: C16H31N3O3
• 平均质量: 313.43564
• 单一同位素质量: 313.23654187
• SMILES: N1(CCC(=O)NCCC2OCCN(C2)C)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)CCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H31N3O3/c1-13-10-19(11-14(2)22-13)7-5-16(20)17-6-4-15-12-18(3)8-9-21-15/h13-15H,4-12H2,1-3H3,(H,17,20)/t13-,14+,15?
• InChIKey: VJENAROFBRTPNC-YIONKMFJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-methylmorpholin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-methylmorpholin-2-yl)ethyl]propanamide
• 别名: 3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-methylmorpholin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.044176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.164331
• LogD (pH = 7.4): -0.93789077
• Log P: -0.14358056
• 摩尔折射率: 87.0323 cm^3
• 极化性: 34.395763 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.43
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6