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

• ChemBase编号: 793805
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nonc1C)CN1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)Cc1nonc1C
• InChI: InChI=1S/C20H27N5O2/c1-16-18(23-27-22-16)14-24-12-7-20(8-13-24)6-2-19(26)25(15-20)11-5-17-3-9-21-10-4-17/h3-4,9-10H,2,5-8,11-15H2,1H3
• InChIKey: RLAPNISFDGLURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-4-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): -1.4990435
• LogD (pH = 7.4): 0.14949255
• Log P: 0.39633515
• 摩尔折射率: 103.4134 cm^3
• 极化性: 39.28709 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: 0.64
• LOG S: -1.14
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5