2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 781035
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cc2OCCOc2cc1Cl)C
• InChI: InChI=1S/C19H27ClN2O4/c1-3-21(2)9-14-10-22(11-15(14)12-23)19(24)7-13-6-17-18(8-16(13)20)26-5-4-25-17/h6,8,14-15,23H,3-5,7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SQGDKTOIYGRYMT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6001015
• LogD (pH = 7.4): -1.2988946
• Log P: 0.77963465
• 摩尔折射率: 101.3628 cm^3
• 极化性: 39.423977 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: 1.51
• LOG S: -3.28
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6