7,11-dimethyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 481758
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCC2(N(CCCN(C2)C)C)CC1)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C22H34N4O2/c1-18(2)16-28-20-8-5-7-19(15-20)23-21(27)26-13-9-22(10-14-26)17-24(3)11-6-12-25(22)4/h5,7-8,15H,1,6,9-14,16-17H2,2-4H3,(H,23,27)
• InChIKey: TXYVQQYXWDTIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,11-dimethyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: 7,11-dimethyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• 别名: 7,11-dimethyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.002564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9491128
• LogD (pH = 7.4): -0.53257155
• Log P: 1.9993567
• 摩尔折射率: 115.5552 cm^3
• 极化性: 44.15787 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.01
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4