N-(2,3-dihydro-1H-inden-1-yl)-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 657201
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N6O/c29-22(23-20-10-9-17-6-3-4-8-19(17)20)15-28-21(24-25-26-28)14-27-12-11-16-5-1-2-7-18(16)13-27/h1-8,20H,9-15H2,(H,23,29)
• InChIKey: SGFUIGWZXJGUBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.571972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9326936
• LogD (pH = 7.4): 2.2879794
• Log P: 2.2950506
• 摩尔折射率: 124.3234 cm^3
• 极化性: 42.342976 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5