2-(3-hydroxypropyl)-8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 556123
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(C(F)(F)F)cc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(nc2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C19H26F3N3O2/c20-19(21,22)16-4-3-15(11-23-16)12-24-8-1-6-18(13-24)7-5-17(27)25(14-18)9-2-10-26/h3-4,11,26H,1-2,5-10,12-14H2
• InChIKey: LWKQNGASGFNDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2197106
• LogD (pH = 7.4): 0.5536398
• Log P: 1.3709775
• 摩尔折射率: 96.2113 cm^3
• 极化性: 36.3628 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.99
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6