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

• ChemBase编号: 698487
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H26N4O2/c1-14-7-8-23-13-18(22-19(23)9-14)21(27)24-11-16-5-6-17(12-24)25(20(16)26)10-15-3-2-4-15/h7-9,13,15-17H,2-6,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: OJKGCCHEZXINBS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-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): 1.9348313
• LogD (pH = 7.4): 1.9395685
• Log P: 1.9396292
• 摩尔折射率: 103.5651 cm^3
• 极化性: 39.02528 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: 1.62
• LOG S: -3.25
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3