(1S,5R)-3-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 639055
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)c2oc(c(c2)CSCCCC)C)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-4-5-8-25-12-15-9-17(24-13(15)2)19(23)21-10-14-6-7-16(11-21)20(3)18(14)22/h9,14,16H,4-8,10-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: UOKJOYFDMRJOCB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-6-methyl-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): 2.3798656
• LogD (pH = 7.4): 2.379866
• Log P: 2.379866
• 摩尔折射率: 101.4334 cm^3
• 极化性: 38.57013 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.01
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6