8-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 460488
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cnc(nc2)NCC)CCC1=O
• InChI: InChI=1S/C18H27N5O3/c1-2-19-17-20-10-14(11-21-17)16(26)23-7-3-5-18(13-23)6-4-15(25)22(12-18)8-9-24/h10-11,24H,2-9,12-13H2,1H3,(H,19,20,21)
• InChIKey: JMCOVECLBQSDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.12883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7936387
• LogD (pH = 7.4): -0.79355234
• Log P: -0.7935512
• 摩尔折射率: 99.7829 cm^3
• 极化性: 36.890736 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -2.01
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5