(1R,2S,6R,7S)-4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 570524
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(c2c(C(=O)N3[C@H]4C[C@@H](C3)CC4)cccn2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1cccnc1N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C22H29N3O/c26-22(25-11-14-3-8-17(25)10-14)18-2-1-9-23-21(18)24-12-19-15-4-5-16(7-6-15)20(19)13-24/h1-2,9,14-17,19-20H,3-8,10-13H2/t14-,15-,16+,17+,19-,20+/m0/s1
• InChIKey: ODBACGQEZNXVPY-YGPNDZQQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-pyridinyl}-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.087956
• LogD (pH = 7.4): 3.2269857
• Log P: 3.2291071
• 摩尔折射率: 103.2462 cm^3
• 极化性: 39.223507 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2