(1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 690901
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSCC3CC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CSCC1CC1
• InChI: InChI=1S/C19H27N3O3S/c1-12-17(13(2)25-20-12)9-22-16-6-5-15(19(22)24)7-21(8-16)18(23)11-26-10-14-3-4-14/h14-16H,3-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PMWNUYQIUAEMGF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(cyclopropylmethyl)thio]acetyl}-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88501483
• LogD (pH = 7.4): 0.885057
• Log P: 0.8850575
• 摩尔折射率: 102.0712 cm^3
• 极化性: 38.956673 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6