2-cyclopropyl-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 344955
• 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)CCN(c1cc(C(F)(F)F)ccn1)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c19-18(20,21)13-4-8-22-15(11-13)23-9-6-17(7-10-23)5-3-16(25)24(12-17)14-1-2-14/h4,8,11,14H,1-3,5-7,9-10,12H2
• InChIKey: LWHSGJYMEXPIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[4-(trifluoromethyl)pyridin-2-yl]-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): 2.031377
• LogD (pH = 7.4): 2.6648197
• Log P: 2.686031
• 摩尔折射率: 88.9902 cm^3
• 极化性: 32.794918 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: 2.82
• LOG S: -4.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3