N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbutanamide

• ChemBase编号: 542936
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(Cc2cc(C#N)ccc2)CC(CNC(=O)CC(C)C)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(C1)CNC(=O)CC(C)C
• InChI: InChI=1S/C18H25N3O/c1-14(2)8-18(22)20-11-17-6-7-21(13-17)12-16-5-3-4-15(9-16)10-19/h3-5,9,14,17H,6-8,11-13H2,1-2H3,(H,20,22)
• InChIKey: NLXVEKIPJBGQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbutanamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbutanamide
• 别名: N-{[1-(3-cyanobenzyl)pyrrolidin-3-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.308089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53382295
• LogD (pH = 7.4): 1.2266499
• Log P: 2.2904756
• 摩尔折射率: 89.0426 cm^3
• 极化性: 34.423214 Å^3
• 极化表面积: 56.13 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.07
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 6