1,9-dimethyl-4-[3-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 644004
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c(C(F)(F)F)cccn1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O/c1-22-9-7-16(6-5-14(22)25)12-24(11-10-23(16)2)15-13(17(18,19)20)4-3-8-21-15/h3-4,8H,5-7,9-12H2,1-2H3
• InChIKey: QOZZWVCSCBXAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[3-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92785054
• LogD (pH = 7.4): 0.8679355
• Log P: 1.6990802
• 摩尔折射率: 90.2778 cm^3
• 极化性: 33.208027 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.81
• LOG S: -4.2
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2