(1R,5R)-6-(cyclobutylmethyl)-3-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 511658
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H25FN4O/c21-19-18(22-17-6-1-2-9-25(17)19)20(26)24-12-15-7-8-16(13-24)23(11-15)10-14-4-3-5-14/h1-2,6,9,14-16H,3-5,7-8,10-13H2/t15-,16-/m1/s1
• InChIKey: VILHHCLLLOVUOV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3-fluoroimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0933893
• LogD (pH = 7.4): 0.4908859
• Log P: 2.11721
• 摩尔折射率: 99.0216 cm^3
• 极化性: 37.24194 Å^3
• 极化表面积: 40.85 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: 2.03
• LOG S: -3.53
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3