2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 367661
• 分子式: C19H27F3N4O
• 平均质量: 384.4390896
• 单一同位素质量: 384.21369616
• SMILES: N1(C(=O)CCC2(C1)CN(CCCC(F)(F)F)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C19H27F3N4O/c1-15-10-24-16(11-23-15)12-26-14-18(7-4-17(26)27)5-2-8-25(13-18)9-3-6-19(20,21)22/h10-11H,2-9,12-14H2,1H3
• InChIKey: JHFZNKPGSCPBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7729084
• LogD (pH = 7.4): -0.06512911
• Log P: 1.2466512
• 摩尔折射率: 96.0212 cm^3
• 极化性: 36.608944 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6