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

• ChemBase编号: 687741
• 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(=O)CCc3sccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCc1cccs1
• InChI: InChI=1S/C20H23N3O2S/c24-19(9-8-18-5-3-11-26-18)22-12-15-6-7-17(14-22)23(20(15)25)13-16-4-1-2-10-21-16/h1-5,10-11,15,17H,6-9,12-14H2/t15-,17+/m0/s1
• InChIKey: NLUXFOZZJMEOBX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-[3-(2-thienyl)propanoyl]-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): 1.9371231
• LogD (pH = 7.4): 1.9545686
• Log P: 1.954796
• 摩尔折射率: 100.1043 cm^3
• 极化性: 38.9021 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: 1.55
• LOG S: -1.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5