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

• ChemBase编号: 325352
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(N(CCN(C1)Cc1ccc(C#CCO)cc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H29N3O2/c1-22-12-11-21(10-9-20(22)26)17-24(14-13-23(21)2)16-19-7-5-18(6-8-19)4-3-15-25/h5-8,25H,9-17H2,1-2H3
• InChIKey: LCIMJVOPVUNYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-1,9-dimethyl-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): -2.217295
• LogD (pH = 7.4): -0.6192542
• Log P: 0.98429376
• 摩尔折射率: 102.7094 cm^3
• 极化性: 40.265087 Å^3
• 极化表面积: 47.02 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: 1.39
• LOG S: -2.98
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4