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

• ChemBase编号: 764315
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC(F)(F)F)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CCC(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c20-19(21,22)6-2-16(26)24-11-7-18(8-12-24)5-1-17(27)25(14-18)13-15-3-9-23-10-4-15/h3-4,9-10H,1-2,5-8,11-14H2
• InChIKey: KBHNEDTXAJEFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-9-(4,4,4-trifluorobutanoyl)-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): 1.0340699
• LogD (pH = 7.4): 1.1420543
• Log P: 1.1436739
• 摩尔折射率: 93.8883 cm^3
• 极化性: 35.47765 Å^3
• 极化表面积: 53.51 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: 1.26
• LOG S: -1.77
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5