[(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 430872
• 分子式: C16H25Cl2N3O2
• 平均质量: 362.2946
• 单一同位素质量: 361.13238242
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(Cl)cncc1Cl
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C16H25Cl2N3O2/c1-20(3-4-23-2)7-12-8-21(9-13(12)11-22)10-14-15(17)5-19-6-16(14)18/h5-6,12-13,22H,3-4,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: IGQWHEWVZGYGAQ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8575597
• LogD (pH = 7.4): -1.0359813
• Log P: 0.91232985
• 摩尔折射率: 94.9677 cm^3
• 极化性: 37.13256 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.06
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8