2-cyclopentyl-1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethan-1-one

• ChemBase编号: 710326
• 分子式: C19H32F3N3O
• 平均质量: 375.4720896
• 单一同位素质量: 375.24974732
• SMILES: C12(N(CCN(C2)CCC(F)(F)F)C)CCN(C(=O)CC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)CCC(F)(F)F)CC1CCCC1
• InChI: InChI=1S/C19H32F3N3O/c1-23-12-13-24(9-8-19(20,21)22)15-18(23)6-10-25(11-7-18)17(26)14-16-4-2-3-5-16/h16H,2-15H2,1H3
• InChIKey: ODWAJPKMYADEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone
• 别名: 9-(cyclopentylacetyl)-1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1024724
• LogD (pH = 7.4): 0.659102
• Log P: 1.9137743
• 摩尔折射率: 96.7283 cm^3
• 极化性: 36.998184 Å^3
• 极化表面积: 26.79 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: 2.96
• LOG S: -4.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4