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

• ChemBase编号: 429532
• 分子式: C19H28Cl2N2O
• 平均质量: 371.34442
• 单一同位素质量: 370.15786889
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C19H28Cl2N2O/c20-18-7-15(8-19(21)9-18)10-23-12-16(17(13-23)14-24)11-22-5-3-1-2-4-6-22/h7-9,16-17,24H,1-6,10-14H2/t16-,17-/m1/s1
• InChIKey: GBEPQJPYGPWCJC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.853421
• LogD (pH = 7.4): 0.5566187
• Log P: 3.4719126
• 摩尔折射率: 102.8241 cm^3
• 极化性: 40.210983 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.09
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5