(1R,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 614060
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H26N4O/c24-19(14-3-5-20-6-4-14)23-10-13-1-2-15(11-23)22(9-13)12-18-16-7-21-8-17(16)18/h3-6,13,15-18,21H,1-2,7-12H2/t13-,15-,16-,17+,18+/m1/s1
• InChIKey: NEOALQIEEMETGL-XABWRGDLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.5950985
• LogD (pH = 7.4): -5.012261
• Log P: -0.047787096
• 摩尔折射率: 93.5578 cm^3
• 极化性: 36.34031 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.59
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3