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

• ChemBase编号: 694978
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2ncccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H27N7O2/c27-19(25-9-3-6-17(25)16-5-1-2-8-20-16)7-4-10-26-18(21-22-23-26)15-24-11-13-28-14-12-24/h1-2,5,8,17H,3-4,6-7,9-15H2
• InChIKey: XWIOBZHYSUHVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]butan-1-one
• 别名: 4-({1-[4-oxo-4-(2-pyridin-2-ylpyrrolidin-1-yl)butyl]-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): -0.06366387
• LogD (pH = 7.4): -0.0019574063
• Log P: -0.001132425
• 摩尔折射率: 116.8532 cm^3
• 极化性: 40.03187 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.38
• LOG S: -1.7
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7