7-methyl-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 694983
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(OCC#C)cccc1)CC2
• Canonical SMILES: C#CCOc1ccccc1CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C20H27N3O2/c1-3-15-25-18-8-5-4-7-17(18)16-23-13-9-20(10-14-23)19(24)21-11-6-12-22(20)2/h1,4-5,7-8H,6,9-16H2,2H3,(H,21,24)
• InChIKey: OPWGLHZNWNCDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[2-(prop-2-yn-1-yloxy)benzyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.099357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8661778
• LogD (pH = 7.4): -0.34015003
• Log P: 1.0231591
• 摩尔折射率: 99.8349 cm^3
• 极化性: 38.489647 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5