2-[3-(1H-imidazol-1-yl)propyl]-9-(3,3,3-trifluoro-2-methylpropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 861523
• 分子式: C19H29F3N4O
• 平均质量: 386.4549696
• 单一同位素质量: 386.22934623
• SMILES: C(C(CN1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)C)(F)(F)F
• Canonical SMILES: O=C1CCC2(CN1CCCn1cncc1)CCN(CC2)CC(C(F)(F)F)C
• InChI: InChI=1S/C19H29F3N4O/c1-16(19(20,21)22)13-24-10-5-18(6-11-24)4-3-17(27)26(14-18)9-2-8-25-12-7-23-15-25/h7,12,15-16H,2-6,8-11,13-14H2,1H3
• InChIKey: BYAPQSMVHMCSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-9-(3,3,3-trifluoro-2-methylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-9-(3,3,3-trifluoro-2-methylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-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): -2.1779819
• LogD (pH = 7.4): 0.13761474
• Log P: 1.5578327
• 摩尔折射率: 98.4812 cm^3
• 极化性: 37.12696 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7