(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 864192
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C19H26N2O3S/c1-13(2)8-9-21-15-5-4-14(18(21)22)10-20(11-15)19(23)17-7-6-16(24-17)12-25-3/h6-8,14-15H,4-5,9-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: VYBSFLBABSDXAQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-{5-[(methylthio)methyl]-2-furoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.085523
• LogD (pH = 7.4): 2.0855231
• Log P: 2.0855231
• 摩尔折射率: 101.5106 cm^3
• 极化性: 38.39963 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5