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

• ChemBase编号: 434525
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H30N2O5/c1-14-8-22(9-15(2)28-14)10-17-11-23(12-18(17)13-24)21(25)16-3-4-19-20(7-16)27-6-5-26-19/h3-4,7,14-15,17-18,24H,5-6,8-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: MVRBWNQRDWPCDO-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7846105
• LogD (pH = 7.4): -0.06352307
• Log P: 0.45326623
• 摩尔折射率: 105.6701 cm^3
• 极化性: 40.980156 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.82
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4