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

• ChemBase编号: 851393
• 分子式: C19H30ClN3O
• 平均质量: 351.914
• 单一同位素质量: 351.20774028
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1ccc(Cl)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H30ClN3O/c1-21-7-2-8-22(10-9-21)12-17-13-23(14-18(17)15-24)11-16-3-5-19(20)6-4-16/h3-6,17-18,24H,2,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: KELPDLQQYPRHLN-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.457939
• LogD (pH = 7.4): -1.5142297
• Log P: 1.4800124
• 摩尔折射率: 102.1918 cm^3
• 极化性: 39.869514 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.98
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5