1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 486962
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H33N3O2/c1-17(26)19-6-4-18(5-7-19)12-24-14-20(21(15-24)16-25)13-23-9-3-8-22(2)10-11-23/h4-7,20-21,25H,3,8-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: CTXIMIVKKFQZIY-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-[4-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.333812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.367152
• LogD (pH = 7.4): -2.4258735
• Log P: 0.4336153
• 摩尔折射率: 107.7898 cm^3
• 极化性: 41.749825 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.05
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6