9-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 592044
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c1-23-8-9-25(15-12-14(3-6-22-15)18(19,20)21)13-17(23)4-2-16(27)24(7-5-17)10-11-26/h3,6,12,26H,2,4-5,7-11,13H2,1H3
• InChIKey: JCRPVWHYUZEFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7082851
• LogD (pH = 7.4): 0.14897668
• Log P: 1.0089781
• 摩尔折射率: 96.5701 cm^3
• 极化性: 35.713497 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.56
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4