N-(2-methoxy-6-methylphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

• ChemBase编号: 593014
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(Nc1c(OC)cccc1C)N1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCCN(C2(C1)CCNCC2)C)C
• InChI: InChI=1S/C19H30N4O2/c1-15-6-4-7-16(25-3)17(15)21-18(24)23-13-5-12-22(2)19(14-23)8-10-20-11-9-19/h4,6-7,20H,5,8-14H2,1-3H3,(H,21,24)
• InChIKey: ZNJSAASSCDGZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-6-methylphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• IUPAC传统名: N-(2-methoxy-6-methylphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• 别名: N-(2-methoxy-6-methylphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 11.9839525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7737558
• LogD (pH = 7.4): -1.5383714
• Log P: 1.1551192
• 摩尔折射率: 101.857 cm^3
• 极化性: 38.79612 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2