2-(pyrrolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 495396
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2c(CNC(=O)C(N3CCCC3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCCC1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-17(25-12-4-5-13-25)22(27)24-15-19-9-6-11-23-21(19)26-14-10-18-7-2-3-8-20(18)16-26/h2-3,6-9,11,17H,4-5,10,12-16H2,1H3,(H,24,27)
• InChIKey: GPOZBSQAWKBAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(pyrrolidin-1-yl)propanamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.324366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07351977
• LogD (pH = 7.4): 2.2958152
• Log P: 3.0331116
• 摩尔折射率: 109.9465 cm^3
• 极化性: 41.619354 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5