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

• ChemBase编号: 456590
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(n(nnn1)CCCC(=O)NCCC1=CCCCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCCC1=CCCCC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H32N6O/c30-23(24-14-12-19-7-2-1-3-8-19)11-6-15-29-22(25-26-27-29)18-28-16-13-20-9-4-5-10-21(20)17-28/h4-5,7,9-10H,1-3,6,8,11-18H2,(H,24,30)
• InChIKey: YODRXVQXMZBSPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.588891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1731828
• LogD (pH = 7.4): 2.4974558
• Log P: 2.627346
• 摩尔折射率: 132.8574 cm^3
• 极化性: 45.404118 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9