4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 829034
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(noc1C1CCCC1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-22-10-11-23(13-18(22)7-6-16(24)19-9-8-18)12-15-20-17(25-21-15)14-4-2-3-5-14/h14H,2-13H2,1H3,(H,19,24)
• InChIKey: HJIJLPVQAPVKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.877926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.032223
• LogD (pH = 7.4): -0.27255714
• Log P: 0.9853508
• 摩尔折射率: 96.5336 cm^3
• 极化性: 36.919327 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.23
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3