[(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 734852
• 分子式: C17H25Cl2N3O
• 平均质量: 358.3059
• 单一同位素质量: 357.1374678
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(Cl)cncc1Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H25Cl2N3O/c18-16-6-20-7-17(19)15(16)11-22-9-13(14(10-22)12-23)8-21-4-2-1-3-5-21/h6-7,13-14,23H,1-5,8-12H2/t13-,14-/m1/s1
• InChIKey: DKJJFOLMJMIBMC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• LogD (pH = 7.4): -0.6325446
• Log P: 1.8096715
• 摩尔折射率: 96.0662 cm^3
• 极化性: 37.53054 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1078374

Provided by Chembridge

• Log P: 2.18
• LOG S: -2.67
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1