2-cyclopropyl-8-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 681177
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(F)(F)F)ccn1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c19-18(20,21)13-5-8-22-15(10-13)23-9-1-6-17(11-23)7-4-16(25)24(12-17)14-2-3-14/h5,8,10,14H,1-4,6-7,9,11-12H2
• InChIKey: QMCIKAZLPKRDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[4-(trifluoromethyl)-2-pyridinyl]-2,8-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): 2.1911774
• LogD (pH = 7.4): 2.820995
• Log P: 2.8419385
• 摩尔折射率: 88.8362 cm^3
• 极化性: 32.7949 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3