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

• ChemBase编号: 714740
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H33N3O/c1-17-5-3-6-18(11-17)12-23-14-19(20(15-23)16-24)13-22-8-4-7-21(2)9-10-22/h3,5-6,11,19-20,24H,4,7-10,12-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: BARZNVXIYOBQCU-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-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(3-methylbenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1625957
• LogD (pH = 7.4): -2.4842434
• Log P: 1.3893892
• 摩尔折射率: 102.4282 cm^3
• 极化性: 39.801975 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: 1.3
• LOG S: -1.72
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5