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

• ChemBase编号: 406551
• 分子式: C19H27ClN2O5
• 平均质量: 398.88108
• 单一同位素质量: 398.16084965
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cc2OCCOc2cc1Cl)C
• InChI: InChI=1S/C19H27ClN2O5/c1-21(2-3-23)9-14-10-22(11-15(14)12-24)19(25)7-13-6-17-18(8-16(13)20)27-5-4-26-17/h6,8,14-15,23-24H,2-5,7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: WZTKKBGVKHMZHX-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-{[(2-hydroxyethyl)(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-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4668338
• LogD (pH = 7.4): -1.8721623
• Log P: -0.2672753
• 摩尔折射率: 102.9065 cm^3
• 极化性: 40.080853 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.61
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7