9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 461996
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(onc1C)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: Cc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-16-22-18(27-23-16)14-24-12-8-20(9-13-24)7-5-19(26)25(15-20)11-6-17-4-2-3-10-21-17/h2-4,10H,5-9,11-15H2,1H3
• InChIKey: CHGJDVALHZYSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46751964
• LogD (pH = 7.4): 1.0262295
• Log P: 1.213942
• 摩尔折射率: 102.9632 cm^3
• 极化性: 39.28354 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.37
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5