3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 441680
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1scc(C#CCO)c1)CC2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H25N3O2S/c1-20-8-3-7-19-17(23)18(20)5-9-21(10-6-18)13-16-12-15(14-24-16)4-2-11-22/h12,14,22H,3,5-11,13H2,1H3,(H,19,23)
• InChIKey: VDNRFPVOVQTPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.762402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4457138
• LogD (pH = 7.4): -0.90852433
• Log P: 0.572123
• 摩尔折射率: 95.1292 cm^3
• 极化性: 37.08332 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4