8-(2-amino-6-methoxypyrimidin-4-yl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 846802
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H27N5O2/c1-25-15-9-14(20-17(19)21-15)22-8-2-6-18(11-22)7-5-16(24)23(12-18)10-13-3-4-13/h9,13H,2-8,10-12H2,1H3,(H2,19,20,21)
• InChIKey: HSZLTIYCDXFCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-amino-6-methoxy-4-pyrimidinyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.354849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53919214
• LogD (pH = 7.4): 1.7402174
• Log P: 1.8599112
• 摩尔折射率: 97.8376 cm^3
• 极化性: 36.32565 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4