1-methyl-9-[(2,4,6-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 653346
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c(cc(cc1C)C)C)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H29N3O/c1-14-11-15(2)17(16(3)12-14)13-22-8-5-19(6-9-22)18(23)20-7-10-21(19)4/h11-12H,5-10,13H2,1-4H3,(H,20,23)
• InChIKey: KODGRLJQSOLBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[(2,4,6-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[(2,4,6-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(mesitylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.554803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3031789
• LogD (pH = 7.4): 0.33272567
• Log P: 2.4330518
• 摩尔折射率: 96.0497 cm^3
• 极化性: 36.84893 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.22
• LOG S: -3.4
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2