[(3R,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 367456
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: N1(Cc2c(cc3c(c2)OCO3)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H25ClN2O4/c19-16-6-18-17(24-12-25-18)5-13(16)7-21-9-14(15(10-21)11-22)8-20-1-3-23-4-2-20/h5-6,14-15,22H,1-4,7-12H2/t14-,15-/m1/s1
• InChIKey: RGWAFYCMNTVWDA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2207565
• LogD (pH = 7.4): 0.061623596
• Log P: 0.97766614
• 摩尔折射率: 96.1177 cm^3
• 极化性: 37.860886 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.66
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5