2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 683352
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H22N6O/c24-17(22-10-7-14-5-1-2-6-15(14)11-22)13-23-16(18-19-20-23)12-21-8-3-4-9-21/h1-2,5-6H,3-4,7-13H2
• InChIKey: MEEALHWVKJKARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 2-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24024785
• LogD (pH = 7.4): 0.6197186
• Log P: 0.65582687
• 摩尔折射率: 104.5677 cm^3
• 极化性: 34.682594 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.02
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4