N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 612546
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(noc1CN(C1CCC2(CC1)CCNCC2)C)c1cnccc1
• Canonical SMILES: CN(C1CCC2(CC1)CCNCC2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H27N5O/c1-24(16-4-6-19(7-5-16)8-11-20-12-9-19)14-17-22-18(23-25-17)15-3-2-10-21-13-15/h2-3,10,13,16,20H,4-9,11-12,14H2,1H3
• InChIKey: BIVYVJOYVLOEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
• 别名: N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.826305
• LogD (pH = 7.4): -1.4706205
• Log P: 2.2097895
• 摩尔折射率: 109.0661 cm^3
• 极化性: 38.515594 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.13
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4