(1S,6R)-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 677084
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(Cc2c(OCC#C)cccc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: C#CCOc1ccccc1CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H22N2O/c1-2-11-20-17-6-4-3-5-14(17)12-19-10-9-15-7-8-16(13-19)18-15/h1,3-6,15-16,18H,7-13H2/t15-,16+/m1/s1
• InChIKey: NHVWQFQHOVWVQR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[2-(prop-2-yn-1-yloxy)benzyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.767517
• LogD (pH = 7.4): -1.0629512
• Log P: 2.0344174
• 摩尔折射率: 81.1463 cm^3
• 极化性: 31.774885 Å^3
• 极化表面积: 24.5 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.47
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5