2-(cyclopropylmethyl)-9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 510492
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nnc(cc1)C)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)c1ccc(nn1)C
• InChI: InChI=1S/C18H26N4O/c1-14-2-5-16(20-19-14)21-10-8-18(9-11-21)7-6-17(23)22(13-18)12-15-3-4-15/h2,5,15H,3-4,6-13H2,1H3
• InChIKey: JEWBKJOSJQMPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(6-methylpyridazin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.240984
• LogD (pH = 7.4): 1.2743531
• Log P: 1.2747957
• 摩尔折射率: 92.2021 cm^3
• 极化性: 34.41249 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3