2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 848455
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H29N7O/c28-20(16-27-19(22-23-24-27)15-25-11-3-4-12-25)21-10-6-14-26-13-5-8-17-7-1-2-9-18(17)26/h1-2,7,9H,3-6,8,10-16H2,(H,21,28)
• InChIKey: WHLVRLCZDQSRAD-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]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.386159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06541872
• LogD (pH = 7.4): 1.0806636
• Log P: 1.1219708
• 摩尔折射率: 123.0424 cm^3
• 极化性: 41.274475 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.25
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8