[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 771478
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H34N2O4/c1-14-7-20(8-15(2)25-14)9-16-10-21(11-17(16)12-22)18(23)19(13-24-3)5-4-6-19/h14-17,22H,4-13H2,1-3H3/t14-,15+,16-,17-/m1/s1
• InChIKey: MTVQFRPCMQBFCE-YYIAUSFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.024446
• LogD (pH = 7.4): -0.29945454
• Log P: 0.22869381
• 摩尔折射率: 97.0693 cm^3
• 极化性: 38.295906 Å^3
• 极化表面积: 62.24 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: -0.15
• LOG S: -2.97
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6