N,4-dimethyl-2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}aniline

• ChemBase编号: 837722
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(C(=O)N2CCC3(CN(CC3)C)CC2)c(ccc(c1)C)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)N1CCC2(CC1)CCN(C2)C)C
• InChI: InChI=1S/C18H27N3O/c1-14-4-5-16(19-2)15(12-14)17(22)21-10-7-18(8-11-21)6-9-20(3)13-18/h4-5,12,19H,6-11,13H2,1-3H3
• InChIKey: WTKSLBWBEKWXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}aniline
• IUPAC传统名: N,4-dimethyl-2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}aniline
• 别名: N,4-dimethyl-2-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0764685
• LogD (pH = 7.4): 0.24402381
• Log P: 2.2993126
• 摩尔折射率: 93.1004 cm^3
• 极化性: 34.550667 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: 1.64
• LOG S: -2.8
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2