9-{[3-methoxy-2-(prop-2-yn-1-yloxy)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 742516
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(c(OC)ccc1)OCC#C)CC2
• Canonical SMILES: C#CCOc1c(cccc1OC)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C21H31N3O2/c1-5-15-26-20-18(7-6-8-19(20)25-4)16-24-11-9-21(10-12-24)17-22(2)13-14-23(21)3/h1,6-8H,9-17H2,2-4H3
• InChIKey: UTHINBUWAXJJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-methoxy-2-(prop-2-yn-1-yloxy)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{[3-methoxy-2-(prop-2-yn-1-yloxy)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[3-methoxy-2-(prop-2-yn-1-yloxy)benzyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4598875
• LogD (pH = 7.4): -1.283089
• Log P: 1.6250775
• 摩尔折射率: 106.4981 cm^3
• 极化性: 41.33484 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.12
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6