(1S,5R)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 581459
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(n2cncc2)cc1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C23H25N5O/c29-23-19-6-9-22(28(23)15-20-3-1-2-10-25-20)16-26(14-19)13-18-4-7-21(8-5-18)27-12-11-24-17-27/h1-5,7-8,10-12,17,19,22H,6,9,13-16H2/t19-,22+/m0/s1
• InChIKey: RKRAHFGWTBLPGN-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-(imidazol-1-yl)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(1H-imidazol-1-yl)benzyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0160075
• LogD (pH = 7.4): 1.1863617
• Log P: 2.0237494
• 摩尔折射率: 122.0273 cm^3
• 极化性: 43.964645 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.04
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5