(1S,5R)-3-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 617460
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-2-7-23-14-5-3-12(17(23)24)8-22(10-14)18(25)15-11-21-9-13(19)4-6-16(21)20-15/h4,6,9,11-12,14H,2-3,5,7-8,10H2,1H3/t12-,14+/m0/s1
• InChIKey: QXXVYQFUGHTNFE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.680218
• LogD (pH = 7.4): 1.6843835
• Log P: 1.6844369
• 摩尔折射率: 96.0583 cm^3
• 极化性: 36.226093 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.03
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3