9-(cyclopropylmethyl)-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: 458756
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(noc1CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)19-21-17(27-22-19)13-24-11-10-23(3)20(14-24)7-6-18(26)25(9-8-20)12-16-4-5-16/h15-16H,4-14H2,1-3H3
• InChIKey: TYEUUKDRYDDGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-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: 9-(cyclopropylmethyl)-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(3-isopropyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1171263
• LogD (pH = 7.4): 0.6746665
• Log P: 1.604353
• 摩尔折射率: 105.9725 cm^3
• 极化性: 40.592552 Å^3
• 极化表面积: 65.71 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: 1.56
• LOG S: -3.27
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5