3-(7-hydroxy-3,7-dimethyloctyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 466499
• 分子式: C20H39N3O2
• 平均质量: 353.54256
• 单一同位素质量: 353.3042275
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)CCC(CCCC(O)(C)C)C
• Canonical SMILES: CC(CCN1CCC2(CC1)N(C)CCCNC2=O)CCCC(O)(C)C
• InChI: InChI=1S/C20H39N3O2/c1-17(7-5-9-19(2,3)25)8-14-23-15-10-20(11-16-23)18(24)21-12-6-13-22(20)4/h17,25H,5-16H2,1-4H3,(H,21,24)
• InChIKey: PCKMDEBZXZATEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-3,7-dimethyloctyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(7-hydroxy-3,7-dimethyloctyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(7-hydroxy-3,7-dimethyloctyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.615869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0948355
• LogD (pH = 7.4): -1.0125976
• Log P: 1.4333714
• 摩尔折射率: 104.3898 cm^3
• 极化性: 40.98926 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7