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

• ChemBase编号: 626476
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C(c1nc2n(c1)c(C)ccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H24N4O2/c1-13-3-2-4-18-21-17(12-23(13)18)20(26)22-10-15-7-8-16(11-22)24(19(15)25)9-14-5-6-14/h2-4,12,14-16H,5-11H2,1H3/t15-,16+/m0/s1
• InChIKey: JCXSVFMGINMUGJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-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): 1.1762104
• LogD (pH = 7.4): 1.1811373
• Log P: 1.1812005
• 摩尔折射率: 99.0726 cm^3
• 极化性: 37.187904 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: 1.05
• LOG S: -2.67
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3