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

• ChemBase编号: 503857
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1c(onc1CCOC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: COCCc1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C18H31N5O3/c1-4-23-9-8-18(7-5-17(23)24)14-22(11-10-21(18)2)13-16-19-15(20-26-16)6-12-25-3/h4-14H2,1-3H3
• InChIKey: TWURMJMNRRWWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): -2.745241
• LogD (pH = 7.4): -0.95344394
• Log P: -0.023743264
• 摩尔折射率: 100.7305 cm^3
• 极化性: 38.356754 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: 0.32
• LOG S: -3.45
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6