(2S)-2-amino-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pentanamide

• ChemBase编号: 504192
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2c(CNC(=O)[C@@H](N)CCC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)N
• InChI: InChI=1S/C20H26N4O/c1-2-6-18(21)20(25)23-13-16-9-5-11-22-19(16)24-12-10-15-7-3-4-8-17(15)14-24/h3-5,7-9,11,18H,2,6,10,12-14,21H2,1H3,(H,23,25)/t18-/m0/s1
• InChIKey: BPVSOGJBVIXNGZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pentanamide
• IUPAC传统名: (2S)-2-amino-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}pentanamide
• 别名: N~1~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-L-norvalinamide

理论计算性质

JChem

• Acid pKa: 15.336446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56692445
• LogD (pH = 7.4): 1.6835867
• Log P: 2.778777
• 摩尔折射率: 101.4612 cm^3
• 极化性: 38.664337 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6