(1S,5R)-3-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 762913
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)cc(no1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)c1onc(c1)C1CC1
• InChI: InChI=1S/C20H22N4O3/c25-19-14-6-7-16(24(19)11-15-3-1-2-8-21-15)12-23(10-14)20(26)18-9-17(22-27-18)13-4-5-13/h1-3,8-9,13-14,16H,4-7,10-12H2/t14-,16+/m0/s1
• InChIKey: KFTJLZZOTXBSBN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-cyclopropylisoxazol-5-yl)carbonyl]-6-(pyridin-2-ylmethyl)-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): 0.79522026
• LogD (pH = 7.4): 0.8126661
• Log P: 0.8128935
• 摩尔折射率: 97.7182 cm^3
• 极化性: 37.101536 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.09
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4