(1S,5R)-3-(5-propylthiophene-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 427249
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(sc3)CCC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O2S/c1-2-5-19-10-16(14-27-19)20(25)23-11-15-7-8-18(13-23)24(21(15)26)12-17-6-3-4-9-22-17/h3-4,6,9-10,14-15,18H,2,5,7-8,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: UYKFJIRHKZRINB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-propylthiophene-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-propylthiophene-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-propyl-3-thienyl)carbonyl]-6-(pyridin-2-ylmethyl)-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): 2.9149477
• LogD (pH = 7.4): 2.9323933
• Log P: 2.9326208
• 摩尔折射率: 105.6951 cm^3
• 极化性: 40.459156 Å^3
• 极化表面积: 53.51 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: 2.0
• LOG S: -2.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5