2-(3-hydroxypropyl)-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 663795
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(cc(n1)C)NC)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nc(C)cc(n2)NC)CCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-14-11-15(19-2)21-17(20-14)23-8-3-6-18(13-23)7-5-16(25)22(12-18)9-4-10-24/h11,24H,3-10,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: ZTRPRYCOMFYJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[4-methyl-6-(methylamino)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3352965
• LogD (pH = 7.4): -0.08074312
• Log P: 0.4454797
• 摩尔折射率: 100.3615 cm^3
• 极化性: 36.911724 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5