(1S,5R)-6-methyl-3-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 498611
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)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(cc1)CSc1ccccn1
• InChI: InChI=1S/C21H23N3O2S/c1-23-18-10-9-17(20(23)25)12-24(13-18)21(26)16-7-5-15(6-8-16)14-27-19-4-2-3-11-22-19/h2-8,11,17-18H,9-10,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: IOEMBZUZBUUHDN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{4-[(pyridin-2-ylthio)methyl]benzoyl}-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): 2.6513784
• LogD (pH = 7.4): 2.6545646
• Log P: 2.6546054
• 摩尔折射率: 108.0518 cm^3
• 极化性: 41.238136 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.61
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4