2-[4-(ethylamino)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 588067
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(ccn2)NCC)CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C15H23N5O/c1-3-16-12-5-8-17-14(18-12)20-10-7-15(11-20)6-4-9-19(2)13(15)21/h5,8H,3-4,6-7,9-11H2,1-2H3,(H,16,17,18)
• InChIKey: HRNYDIVYXBBOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(ethylamino)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(ethylamino)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(ethylamino)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0015773266
• LogD (pH = 7.4): 1.0632551
• Log P: 1.212518
• 摩尔折射率: 84.9657 cm^3
• 极化性: 30.835709 Å^3
• 极化表面积: 61.36 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: 2.55
• LOG S: -3.49
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3