2-(cyclopropylmethyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 526615
• 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)CN(c1nnc(cc1)C)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C18H26N4O/c1-14-3-6-16(20-19-14)21-10-2-8-18(12-21)9-7-17(23)22(13-18)11-15-4-5-15/h3,6,15H,2,4-5,7-13H2,1H3
• InChIKey: ROAANWZTOYRKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(6-methyl-3-pyridazinyl)-2,8-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): 1.3972563
• LogD (pH = 7.4): 1.4302655
• Log P: 1.430703
• 摩尔折射率: 92.0481 cm^3
• 极化性: 34.412476 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: 1.46
• LOG S: -2.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3