8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 820234
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCOC)CCC2)cc(ncn1)NCCO
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2ncnc(c2)NCCO)CCC1=O
• InChI: InChI=1S/C18H29N5O3/c1-26-10-8-23-13-18(5-3-17(23)25)4-2-7-22(12-18)16-11-15(19-6-9-24)20-14-21-16/h11,14,24H,2-10,12-13H2,1H3,(H,19,20,21)
• InChIKey: XZCFBSAOIGKKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.58568
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2943255
• LogD (pH = 7.4): -0.031883463
• Log P: 0.122845784
• 摩尔折射率: 102.3156 cm^3
• 极化性: 37.703182 Å^3
• 极化表面积: 90.82 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: 1.11
• LOG S: -2.8
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7