(2R,6S)-4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 779441
• 分子式: C14H28N2O2
• 平均质量: 256.38432
• 单一同位素质量: 256.21507815
• SMILES: N1(CC2CN(CC2)CCOC)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COCCN1CCC(C1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C14H28N2O2/c1-12-8-16(9-13(2)18-12)11-14-4-5-15(10-14)6-7-17-3/h12-14H,4-11H2,1-3H3/t12-,13+,14?
• InChIKey: JAJCIDJDPMTPMG-PBWFPOADSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9297519
• LogD (pH = 7.4): -1.3849016
• Log P: 0.8422385
• 摩尔折射率: 74.513 cm^3
• 极化性: 29.49409 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 1.37
• LOG S: 0.3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4