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

• ChemBase编号: 371738
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2nccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H24F3N3O2/c1-26-10-9-24-13-17(6-3-16(24)25)5-2-8-23(12-17)15-11-14(4-7-22-15)18(19,20)21/h4,7,11H,2-3,5-6,8-10,12-13H2,1H3
• InChIKey: SXROHZGRLOYJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[4-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6786374
• LogD (pH = 7.4): 2.3084552
• Log P: 2.3293986
• 摩尔折射率: 92.6685 cm^3
• 极化性: 34.253883 Å^3
• 极化表面积: 45.67 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: 2.55
• LOG S: -4.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5