(1S,5R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 561094
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)onc1c1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-20-16-9-10-18(26(20)13-17-8-4-5-11-22-17)14-25(12-16)21-23-19(24-28-21)15-6-2-1-3-7-15/h1-8,11,16,18H,9-10,12-14H2/t16-,18+/m0/s1
• InChIKey: ROXSXCGEDBVOKP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4429924
• LogD (pH = 7.4): 3.4605408
• Log P: 3.4607694
• 摩尔折射率: 115.4653 cm^3
• 极化性: 40.027554 Å^3
• 极化表面积: 75.36 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: 1.43
• LOG S: -1.86
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4