2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 498953
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H23N7O2/c25-17(23-7-3-5-15(23)14-4-1-2-6-18-14)13-24-16(19-20-21-24)12-22-8-10-26-11-9-22/h1-2,4,6,15H,3,5,7-13H2
• InChIKey: ONJPCUJNFVHXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 4-({1-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5560269
• LogD (pH = 7.4): -0.5271806
• Log P: -0.52680635
• 摩尔折射率: 107.3988 cm^3
• 极化性: 36.36479 Å^3
• 极化表面积: 89.27 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: -0.54
• LOG S: -1.35
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5