7-(2-hydroxyethyl)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 346980
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CCO
• InChI: InChI=1S/C18H29N5O2/c1-2-6-19-17-20-11-15(12-21-17)13-22-8-5-18(14-22)4-3-7-23(9-10-24)16(18)25/h11-12,24H,2-10,13-14H2,1H3,(H,19,20,21)
• InChIKey: TUAAGHSSEFUYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[2-(propylamino)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.397037
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7160707
• LogD (pH = 7.4): -1.0005349
• Log P: 0.28383374
• 摩尔折射率: 99.5826 cm^3
• 极化性: 37.36752 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.31
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7