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

• ChemBase编号: 791758
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C20H29N3O/c21-11-17-5-7-18(8-6-17)12-23-14-19(20(15-23)16-24)13-22-9-3-1-2-4-10-22/h5-8,19-20,24H,1-4,9-10,12-16H2/t19-,20-/m1/s1
• InChIKey: XAOCXJHNIMVCOP-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1367617
• LogD (pH = 7.4): -1.0239522
• Log P: 2.1199195
• 摩尔折射率: 98.9361 cm^3
• 极化性: 38.324837 Å^3
• 极化表面积: 50.5 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: 1.97
• LOG S: -2.53
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5