(1S,5R)-6-(cyclopropylmethyl)-3-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 369913
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c4c(onc4C)nc(c3)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H24N4O3/c1-11-7-16(17-12(2)22-27-18(17)21-11)20(26)23-9-14-5-6-15(10-23)24(19(14)25)8-13-3-4-13/h7,13-15H,3-6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BZCBWGUKGUXVQE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6054362
• LogD (pH = 7.4): 0.6054385
• Log P: 0.60543853
• 摩尔折射率: 99.1649 cm^3
• 极化性: 37.959007 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.41
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3