9-(2-amino-6-methylpyrimidin-4-yl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 857753
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)cc(nc1N)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H27N5O/c1-13-10-15(21-17(19)20-13)22-8-6-18(7-9-22)5-4-16(24)23(12-18)11-14-2-3-14/h10,14H,2-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: URIWAOKXEFOVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.022741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4440734
• LogD (pH = 7.4): 0.6904351
• Log P: 1.3985877
• 摩尔折射率: 95.8064 cm^3
• 极化性: 35.549366 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.78
• LOG S: -3.12
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3