N,4-dimethyl-2-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}aniline

• ChemBase编号: 680041
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(CCC3)C)c(ccc(c1)C)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)N1CCC2(CC1)CCCN(CC2)C)C
• InChI: InChI=1S/C20H31N3O/c1-16-5-6-18(21-2)17(15-16)19(24)23-13-9-20(10-14-23)7-4-11-22(3)12-8-20/h5-6,15,21H,4,7-14H2,1-3H3
• InChIKey: FCNAHMOAEVYZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}aniline
• IUPAC传统名: N,4-dimethyl-2-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}aniline
• 别名: N,4-dimethyl-2-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44021043
• LogD (pH = 7.4): 0.3649103
• Log P: 3.0325425
• 摩尔折射率: 102.4564 cm^3
• 极化性: 38.23801 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.15
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2