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

• ChemBase编号: 314523
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCn1ncnc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C14H21N5O2/c1-17-12-5-4-11(14(17)21)7-18(8-12)13(20)3-2-6-19-10-15-9-16-19/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
• InChIKey: RVYMCNRMRZGMHH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -0.8839227
• LogD (pH = 7.4): -0.88368034
• Log P: -0.88367724
• 摩尔折射率: 88.8348 cm^3
• 极化性: 29.377129 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -1.69
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4