N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 718501
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C21H28N6O/c28-21(22-12-10-17-6-2-1-3-7-17)16-27-20(23-24-25-27)15-26-13-11-18-8-4-5-9-19(18)14-26/h4-6,8-9H,1-3,7,10-16H2,(H,22,28)
• InChIKey: NXQHEHZAMSOLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.214515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7393148
• LogD (pH = 7.4): 2.0946012
• Log P: 2.101672
• 摩尔折射率: 123.403 cm^3
• 极化性: 41.721577 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7