9-ethyl-4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 826417
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(N(CCN(C1)Cc1ccc(C#CCO)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C22H31N3O2/c1-3-25-13-12-22(11-10-21(25)27)18-24(15-14-23(22)2)17-20-8-6-19(7-9-20)5-4-16-26/h6-9,26H,3,10-18H2,1-2H3
• InChIKey: XWWZRHAZIOKNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.117994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8290868
• LogD (pH = 7.4): -0.20430051
• Log P: 1.3411016
• 摩尔折射率: 107.458 cm^3
• 极化性: 42.108223 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5