1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methyl-2-(3-methylphenoxy)butan-1-one

• ChemBase编号: 822302
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(Oc1cc(ccc1)C)C(C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(C(C)C)Oc1cccc(c1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)20(27-19-8-6-7-18(3)15-19)21(26)25-11-9-22(10-12-25)16-23(4)13-14-24(22)5/h6-8,15,17,20H,9-14,16H2,1-5H3
• InChIKey: NPTNEANRKJQLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methyl-2-(3-methylphenoxy)butan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methyl-2-(3-methylphenoxy)butan-1-one
• 别名: 1,4-dimethyl-9-[3-methyl-2-(3-methylphenoxy)butanoyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.48451
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49593285
• LogD (pH = 7.4): 1.1071097
• Log P: 2.7013426
• 摩尔折射率: 110.1429 cm^3
• 极化性: 43.202713 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.78
• LOG S: -4.3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4