(1S,5R)-6-(2-methoxyethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 551577
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H22N6O3/c1-27-9-8-23-16-7-4-14(18(23)26)10-22(11-16)17(25)13-2-5-15(6-3-13)24-12-19-20-21-24/h2-3,5-6,12,14,16H,4,7-11H2,1H3/t14-,16+/m0/s1
• InChIKey: HGKASRBBXVBDBM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[4-(1H-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.019356402
• LogD (pH = 7.4): 0.019356815
• Log P: 0.01935682
• 摩尔折射率: 100.4529 cm^3
• 极化性: 37.409725 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.38
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5