[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 499572
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H25ClN2O/c18-17-5-3-14(4-6-17)9-20-11-15(16(12-20)13-21)10-19-7-1-2-8-19/h3-6,15-16,21H,1-2,7-13H2/t15-,16-/m1/s1
• InChIKey: MJEXDGFIMWSGKR-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9115372
• LogD (pH = 7.4): -0.7707196
• Log P: 1.9787306
• 摩尔折射率: 88.8173 cm^3
• 极化性: 34.657665 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: 2.0
• LOG S: -2.15
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5