N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 428606
• 分子式: C18H27F3N4
• 平均质量: 356.4289896
• 单一同位素质量: 356.21878154
• SMILES: C(c1nc(nc(c1)C)CCNC1CCC2(CC1)CCNCC2)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC2CCC3(CC2)CCNCC3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H27F3N4/c1-13-12-15(18(19,20)21)25-16(24-13)4-9-23-14-2-5-17(6-3-14)7-10-22-11-8-17/h12,14,22-23H,2-11H2,1H3
• InChIKey: OZHUGGJFLZLEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-azaspiro[5.5]undecan-9-amine
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7991576
• LogD (pH = 7.4): -2.402288
• Log P: 2.8902895
• 摩尔折射率: 91.6417 cm^3
• 极化性: 34.932297 Å^3
• 极化表面积: 49.84 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.12
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4