2-(cyclopropylmethyl)-9-(2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 478899
• 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(c1nc(ncc1)C)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)c1ccnc(n1)C
• InChI: InChI=1S/C18H26N4O/c1-14-19-9-5-16(20-14)21-10-7-18(8-11-21)6-4-17(23)22(13-18)12-15-2-3-15/h5,9,15H,2-4,6-8,10-13H2,1H3
• InChIKey: AZILIYDDFCJLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(2-methylpyrimidin-4-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): 1.2459999
• LogD (pH = 7.4): 2.0702846
• Log P: 2.1049356
• 摩尔折射率: 91.1929 cm^3
• 极化性: 34.40405 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: 1.49
• LOG S: -2.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3