1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 727454
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H26N6O3/c1-27-16-9-14-5-8-24(11-15(14)10-17(16)28-2)19(26)13-25-18(20-21-22-25)12-23-6-3-4-7-23/h9-10H,3-8,11-13H2,1-2H3
• InChIKey: AQXWJYDOLMCWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 6,7-dimethoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5555904
• LogD (pH = 7.4): 0.30437607
• Log P: 0.34048432
• 摩尔折射率: 117.4941 cm^3
• 极化性: 39.755444 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.65
• LOG S: -0.77
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4