1-[3-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-2,4,6-trimethylphenyl]ethan-1-one

• ChemBase编号: 720453
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CC2(N(CC1)C)CCN(CC2)C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H35N3O/c1-16-13-17(2)21(19(4)26)18(3)20(16)14-25-12-11-24(6)22(15-25)7-9-23(5)10-8-22/h13H,7-12,14-15H2,1-6H3
• InChIKey: XJALCMHPUTUNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-2,4,6-trimethylphenyl]ethan-1-one
• IUPAC传统名: 1-[3-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-2,4,6-trimethylphenyl]ethanone
• 别名: 1-{3-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)methyl]-2,4,6-trimethylphenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.41832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3397028
• LogD (pH = 7.4): -0.53409845
• Log P: 2.8102486
• 摩尔折射率: 111.5179 cm^3
• 极化性: 42.763172 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.1
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3