(1S,5R)-6-{imidazo[1,2-a]pyridine-6-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 386022
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)cn2c(ncc2)cc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C18H23N3O/c1-17(2)8-14-9-18(3,11-17)12-21(14)16(22)13-4-5-15-19-6-7-20(15)10-13/h4-7,10,14H,8-9,11-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: FPGWAVWNWSRKMA-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{imidazo[1,2-a]pyridine-6-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-{imidazo[1,2-a]pyridine-6-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: 6-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6418009
• LogD (pH = 7.4): 2.244382
• Log P: 2.2687507
• 摩尔折射率: 87.3832 cm^3
• 极化性: 33.07656 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.55
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 1