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

• ChemBase编号: 817468
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(noc1C1CC1)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H27N5O2/c1-3-9-22-10-8-18(7-6-15(22)24)13-23(12-11-21(18)2)17-19-16(25-20-17)14-4-5-14/h3,14H,1,4-13H2,2H3
• InChIKey: FZUDZDMDPYEYIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.785158
• LogD (pH = 7.4): 0.9313124
• Log P: 1.4353691
• 摩尔折射率: 97.7122 cm^3
• 极化性: 36.2918 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.04
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4