(1S,5R)-6-methyl-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 431706
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(o1)CSc1[nH]cnn1
• InChI: InChI=1S/C16H19N5O3S/c1-20-11-3-2-10(14(20)22)6-21(7-11)15(23)13-5-4-12(24-13)8-25-16-17-9-18-19-16/h4-5,9-11H,2-3,6-8H2,1H3,(H,17,18,19)/t10-,11+/m0/s1
• InChIKey: BEKIGZZXXINDGD-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29286736
• LogD (pH = 7.4): -0.30659086
• Log P: -0.29251108
• 摩尔折射率: 94.9619 cm^3
• 极化性: 35.07328 Å^3
• 极化表面积: 95.33 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.58
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4