7-(cyclopropylmethyl)-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 318799
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2oc(nn2)C(C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nnc(o1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H28N4O2/c1-13(2)16-20-19-15(24-16)11-21-9-7-18(12-21)6-3-8-22(17(18)23)10-14-4-5-14/h13-14H,3-12H2,1-2H3
• InChIKey: ZCTCLUNBJCYOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1425459
• LogD (pH = 7.4): 0.57127064
• Log P: 1.068322
• 摩尔折射率: 93.0503 cm^3
• 极化性: 35.390015 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.36
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5