3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 536209
• 分子式: C15H29N3O2
• 平均质量: 283.40966
• 单一同位素质量: 283.22597718
• SMILES: N1(CCC(=O)NCC2CN(CC2)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C15H29N3O2/c1-12-9-18(10-13(2)20-12)7-5-15(19)16-8-14-4-6-17(3)11-14/h12-14H,4-11H2,1-3H3,(H,16,19)/t12-,13+,14?
• InChIKey: XDGXVRHPYKZBLH-PBWFPOADSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.142689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.532933
• LogD (pH = 7.4): -2.22368
• Log P: 0.020943498
• 摩尔折射率: 80.9724 cm^3
• 极化性: 31.853346 Å^3
• 极化表面积: 44.81 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: 0.13
• LOG S: -2.69
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5