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

• ChemBase编号: 833084
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(C#N)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C20H30N4O/c1-22-6-3-7-23(9-8-22)13-19-14-24(15-20(19)16-25)12-18-5-2-4-17(10-18)11-21/h2,4-5,10,19-20,25H,3,6-9,12-16H2,1H3/t19-,20-/m1/s1
• InChIKey: IKMPUDFGTVXGMI-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4239926
• LogD (pH = 7.4): -2.4912832
• Log P: 0.73206395
• 摩尔折射率: 103.1086 cm^3
• 极化性: 39.848907 Å^3
• 极化表面积: 53.74 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: 0.27
• LOG S: -1.18
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5