2-(2-hydroxyethyl)-8-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 629094
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)C(C)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cnc(nc2)C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-15(2)18-20-10-16(11-21-18)12-22-7-3-5-19(13-22)6-4-17(25)23(14-19)8-9-24/h10-11,15,24H,3-9,12-14H2,1-2H3
• InChIKey: XGGQAFBKJDVHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(2-isopropylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(2-isopropyl-5-pyrimidinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2592566
• LogD (pH = 7.4): 0.49442294
• Log P: 1.0943038
• 摩尔折射率: 98.3912 cm^3
• 极化性: 37.982525 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.06
• LOG S: -3.09
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5