2-[(4-chlorophenyl)methyl]-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 465094
• 分子式: C19H23ClN6O
• 平均质量: 386.87852
• 单一同位素质量: 386.16218707
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3ccc(Cl)cc3)CC2)cc(nc1N)N
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H23ClN6O/c20-14-3-1-13(2-4-14)11-26-12-19(10-17(26)27)5-7-25(8-6-19)16-9-15(21)23-18(22)24-16/h1-4,9H,5-8,10-12H2,(H4,21,22,23,24)
• InChIKey: YDKRTJXEOZHQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(2,6-diamino-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.08249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.66276604
• LogD (pH = 7.4): 1.9547333
• Log P: 2.136121
• 摩尔折射率: 109.1032 cm^3
• 极化性: 39.76111 Å^3
• 极化表面积: 101.37 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: 2
• Log P: 1.9
• LOG S: -3.64
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3