1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 695378
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCc3cscc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CCc1cscc1
• InChI: InChI=1S/C20H23N3O2S/c24-19(7-5-15-8-10-26-14-15)23-12-16-4-6-17(23)13-22(11-16)20(25)18-3-1-2-9-21-18/h1-3,8-10,14,16-17H,4-7,11-13H2/t16-,17+/m0/s1
• InChIKey: BJBXPZJODBQQKM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyridinylcarbonyl)-6-[3-(3-thienyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1428509
• LogD (pH = 7.4): 2.1428664
• Log P: 2.1428666
• 摩尔折射率: 100.9723 cm^3
• 极化性: 38.69636 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: 1.56
• LOG S: -3.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4