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

• ChemBase编号: 343810
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)CCn2ncnc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1ncnc1
• InChI: InChI=1S/C15H25N5O2/c1-22-7-6-18-8-13-2-3-14(18)10-19(9-13)15(21)4-5-20-12-16-11-17-20/h11-14H,2-10H2,1H3/t13-,14-/m1/s1
• InChIKey: VAUVEIXNOUVDLJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 32.19623 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.378782
• LogD (pH = 7.4): -1.6172286
• Log P: -0.559778
• 摩尔折射率: 95.4501 cm^3

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.24