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

• ChemBase编号: 601554
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c(OC)ccc1)OCC#C)CN1CCC2(CC1)CCNCC2
• Canonical SMILES: COc1cccc(c1OCC#C)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H28N2O2/c1-3-15-24-19-17(5-4-6-18(19)23-2)16-22-13-9-20(10-14-22)7-11-21-12-8-20/h1,4-6,21H,7-16H2,2H3
• InChIKey: HGYBCPAQMYHPJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.034153
• LogD (pH = 7.4): -1.8223096
• Log P: 2.1248713
• 摩尔折射率: 97.5032 cm^3
• 极化性: 37.965908 Å^3
• 极化表面积: 33.73 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: 2.15
• LOG S: -2.42
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6