2-(pyridin-4-ylmethyl)-9-(3,3,3-trifluoro-2-methylpropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 683727
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(C(F)(F)F)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)CC(C(F)(F)F)C
• InChI: InChI=1S/C19H26F3N3O/c1-15(19(20,21)22)12-24-10-6-18(7-11-24)5-2-17(26)25(14-18)13-16-3-8-23-9-4-16/h3-4,8-9,15H,2,5-7,10-14H2,1H3
• InChIKey: QWKHNFWCRITGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-9-(3,3,3-trifluoro-2-methylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-9-(3,3,3-trifluoro-2-methylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-9-(3,3,3-trifluoro-2-methylpropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0634098
• LogD (pH = 7.4): 0.7865328
• Log P: 2.1323261
• 摩尔折射率: 94.131 cm^3
• 极化性: 35.693123 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5