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

• ChemBase编号: 558070
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-26-16-11-15(21-18(20)22-16)23-10-4-8-19(12-23)9-7-17(25)24(13-19)14-5-2-3-6-14/h11,14H,2-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: GTMMGZAJCIJVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-amino-6-methoxy-4-pyrimidinyl)-2-cyclopentyl-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): 1.1133165
• LogD (pH = 7.4): 2.314342
• Log P: 2.4340358
• 摩尔折射率: 102.3088 cm^3
• 极化性: 38.161278 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3