2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N,4-dimethylaniline

• ChemBase编号: 654748
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(c1c(ccc(c1)C)NC)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CNc1ccc(cc1C(=O)N1CCN(C2(C1)CCN(CC2)C)C)C
• InChI: InChI=1S/C19H30N4O/c1-15-5-6-17(20-2)16(13-15)18(24)23-12-11-22(4)19(14-23)7-9-21(3)10-8-19/h5-6,13,20H,7-12,14H2,1-4H3
• InChIKey: BKGRHGRPHDXMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N,4-dimethylaniline
• IUPAC传统名: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N,4-dimethylaniline
• 别名: 2-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-N,4-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1382341
• LogD (pH = 7.4): 0.10191048
• Log P: 1.7051321
• 摩尔折射率: 101.5556 cm^3
• 极化性: 37.919704 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.54
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2