N-[2-methyl-2-(morpholin-4-yl)propyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 327695
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H31N7O2/c1-21(2,27-9-11-30-12-10-27)16-22-20(29)15-28-19(23-24-25-28)14-26-8-7-17-5-3-4-6-18(17)13-26/h3-6H,7-16H2,1-2H3,(H,22,29)
• InChIKey: YOVYQRLERBQCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-methyl-2-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.113995
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0591363
• LogD (pH = 7.4): 0.43830004
• Log P: 0.5236491
• 摩尔折射率: 128.2806 cm^3
• 极化性: 44.19698 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.2
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7