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

• ChemBase编号: 731566
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C18H25N3O/c19-9-15-3-5-16(6-4-15)10-21-12-17(18(13-21)14-22)11-20-7-1-2-8-20/h3-6,17-18,22H,1-2,7-8,10-14H2/t17-,18-/m1/s1
• InChIKey: RQWHKZOBBNBULJ-QZTJIDSGSA-N

名称和登记号

名称

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

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): -3.9864578
• LogD (pH = 7.4): -1.6395005
• Log P: 1.2307822
• 摩尔折射率: 89.7341 cm^3
• 极化性: 34.635532 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: 0.84
• LOG S: -1.36
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5