1-[2-(pyridin-2-yl)pyrrolidin-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: 469574
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N7O/c30-22(28-12-5-9-20(28)19-8-3-4-11-23-19)16-29-21(24-25-26-29)15-27-13-10-17-6-1-2-7-18(17)14-27/h1-4,6-8,11,20H,5,9-10,12-16H2
• InChIKey: GOISGTZISSFJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)pyrrolidin-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-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-[(1-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0794303
• LogD (pH = 7.4): 1.448802
• Log P: 1.4560558
• 摩尔折射率: 126.2465 cm^3
• 极化性: 43.293537 Å^3
• 极化表面积: 80.04 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: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5