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

• ChemBase编号: 380653
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(nnn1)CCCC(=O)N1CCCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O/c26-19(24-10-3-4-11-24)8-5-12-25-18(20-21-22-25)15-23-13-9-16-6-1-2-7-17(16)14-23/h1-2,6-7H,3-5,8-15H2
• InChIKey: GZKCETJGMIYPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(pyrrolidin-1-yl)butan-1-one
• 别名: 2-({1-[4-oxo-4-(1-pyrrolidinyl)butyl]-1H-tetrazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• LogD (pH = 7.4): 1.0516106
• Log P: 1.1815008
• 摩尔折射率: 114.0221 cm^3
• 极化性: 38.284897 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27266243

Provided by Chembridge

• Log P: 1.39
• LOG S: -1.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0