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

• ChemBase编号: 488918
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)c2nc(n3cnnc3)ccc2)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)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C18H22N6O3/c1-27-8-7-24-14-6-5-13(17(24)25)9-22(10-14)18(26)15-3-2-4-16(21-15)23-11-19-20-12-23/h2-4,11-14H,5-10H2,1H3/t13-,14+/m0/s1
• InChIKey: RMEYLFCIKPHZHS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}-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): -0.45282117
• LogD (pH = 7.4): -0.45272055
• Log P: -0.45271927
• 摩尔折射率: 109.4672 cm^3
• 极化性: 36.75509 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: -1.61
• LOG S: -1.84
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5