N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 786624
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H28N6O/c1-20(2,25-12-10-15-7-3-4-8-16(15)13-25)14-21-19(27)17-9-5-6-11-26-18(17)22-23-24-26/h3-4,7-8,17H,5-6,9-14H2,1-2H3,(H,21,27)
• InChIKey: DDCFGXQASAUACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.425799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32464722
• LogD (pH = 7.4): 1.4466772
• Log P: 2.223487
• 摩尔折射率: 118.0815 cm^3
• 极化性: 40.045235 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4