(1S,5R)-6-[4-(1H-imidazol-1-yl)benzoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 492925
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H25N5O/c29-23(19-5-8-21(9-6-19)27-12-11-24-17-27)28-14-18-4-7-22(28)16-26(13-18)15-20-3-1-2-10-25-20/h1-3,5-6,8-12,17-18,22H,4,7,13-16H2/t18-,22+/m0/s1
• InChIKey: SKFFYNCZNGIHBT-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(1H-imidazol-1-yl)benzoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[4-(imidazol-1-yl)benzoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(1H-imidazol-1-yl)benzoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18003339
• LogD (pH = 7.4): 1.7748443
• Log P: 2.039881
• 摩尔折射率: 122.6832 cm^3
• 极化性: 43.747417 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4