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

• ChemBase编号: 625188
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: n1c(noc1CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H33N5O3/c1-15(2)18-20-16(27-21-18)13-23-10-9-22(3)19(14-23)6-5-17(25)24(8-7-19)11-12-26-4/h15H,5-14H2,1-4H3
• InChIKey: DYDNMEXLBFLSIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.989651
• LogD (pH = 7.4): -0.19785832
• Log P: 0.7318277
• 摩尔折射率: 105.074 cm^3
• 极化性: 40.19138 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.54
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6