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

• ChemBase编号: 821805
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)Cn1nnnc1CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)18-8-5-10-25(18)20(27)14-26-19(21-22-23-26)13-24-11-9-16-6-3-4-7-17(16)12-24/h3-8,15,18H,9-14H2,1-2H3
• InChIKey: GVQOXARKHOLGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(2-isopropyl-2,5-dihydropyrrol-1-yl)ethanone
• 别名: 2-({1-[2-(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)-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): 1.5474371
• LogD (pH = 7.4): 1.9027195
• Log P: 1.9097904
• 摩尔折射率: 118.7907 cm^3
• 极化性: 39.881184 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5