1-methyl-9-[8-(trifluoromethyl)quinolin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 688315
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C12(C(=O)NCCN1C)CCN(c1c3c(c(C(F)(F)F)ccc3)ncc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c1-25-12-9-24-17(27)18(25)6-10-26(11-7-18)15-5-8-23-16-13(15)3-2-4-14(16)19(20,21)22/h2-5,8H,6-7,9-12H2,1H3,(H,24,27)
• InChIKey: XEAMHGYPPGJKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[8-(trifluoromethyl)quinolin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[8-(trifluoromethyl)quinolin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[8-(trifluoromethyl)quinolin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.246834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32901
• LogD (pH = 7.4): 1.8697315
• Log P: 2.0949378
• 摩尔折射率: 96.707 cm^3
• 极化性: 36.912643 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1