1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 780260
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N3O/c1-20(9-13-4-6-19-7-5-13)12-18(22)21-10-16-14-2-3-15(8-14)17(16)11-21/h4-7,14-17H,2-3,8-12H2,1H3/t14-,15+,16-,17+
• InChIKey: YSBTWIGREUCERP-WNKDZCFJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32923543
• LogD (pH = 7.4): 0.9332991
• Log P: 1.0422611
• 摩尔折射率: 86.722 cm^3
• 极化性: 33.914936 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.15
• LOG S: -1.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4