dimethyl({[(1R,5S,6S)-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 779719
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1c(OCC#C)cccc1
• Canonical SMILES: C#CCOc1ccccc1CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C18H24N2O/c1-4-9-21-18-8-6-5-7-14(18)10-20-12-16-15(11-19(2)3)17(16)13-20/h1,5-8,15-17H,9-13H2,2-3H3/t15-,16-,17+
• InChIKey: RJTQUABXQWLPHE-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[2-(prop-2-yn-1-yloxy)benzyl]-3-azabicyclo[3.1.0]hex-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.5848374
• LogD (pH = 7.4): -1.8270079
• Log P: 1.8495437
• 摩尔折射率: 86.8522 cm^3
• 极化性: 33.620445 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7