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

• ChemBase编号: 499878
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(sc1)C(=O)C)Cc1ncccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c1-14(24)19-8-15(13-26-19)9-22-10-16-5-6-18(12-22)23(20(16)25)11-17-4-2-3-7-21-17/h2-4,7-8,13,16,18H,5-6,9-12H2,1H3/t16-,18+/m0/s1
• InChIKey: GUKBDLCWKJKREF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-acetyl-3-thienyl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69855976
• LogD (pH = 7.4): 1.681693
• Log P: 1.7311138
• 摩尔折射率: 101.3716 cm^3
• 极化性: 39.279957 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.29
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5