[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 786282
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C23H34N4O/c1-18-6-7-23-21(5-3-8-24-23)22(18)16-27-14-19(20(15-27)17-28)13-26-10-4-9-25(2)11-12-26/h3,5-8,19-20,28H,4,9-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: BLMAFIYARYKHIX-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.121339
• LogD (pH = 7.4): -2.6995137
• Log P: 1.5470438
• 摩尔折射率: 116.3495 cm^3
• 极化性: 46.44889 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.97
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5