7-methyl-3-(quinolin-2-ylmethyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 845938
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-23-12-4-11-21-19(25)20(23)9-13-24(14-10-20)15-17-8-7-16-5-2-3-6-18(16)22-17/h2-3,5-8H,4,9-15H2,1H3,(H,21,25)
• InChIKey: BVLORPRHJZLVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(quinolin-2-ylmethyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-(quinolin-2-ylmethyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-(quinolin-2-ylmethyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.306218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3158705
• LogD (pH = 7.4): 0.032149967
• Log P: 1.1918739
• 摩尔折射率: 99.1906 cm^3
• 极化性: 40.035656 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2