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

• ChemBase编号: 612102
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nccc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)13-4-7-21-15(22-13)24-8-1-5-16(12-24)6-3-14(26)23(11-16)9-2-10-25/h4,7,25H,1-3,5-6,8-12H2
• InChIKey: VJAWBTQWHKFONO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.510074
• LogD (pH = 7.4): 1.5105664
• Log P: 1.5105727
• 摩尔折射率: 90.8644 cm^3
• 极化性: 33.37787 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5