1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 823178
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCc3sccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCc1cccs1
• InChI: InChI=1S/C20H23N3O2S/c24-19(6-5-18-2-1-11-26-18)23-13-15-3-4-17(23)14-22(12-15)20(25)16-7-9-21-10-8-16/h1-2,7-11,15,17H,3-6,12-14H2/t15-,17+/m0/s1
• InChIKey: HDBFQPMMLIQWKO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(2-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): 1.8866056
• LogD (pH = 7.4): 1.8894197
• Log P: 1.8894558
• 摩尔折射率: 101.2824 cm^3
• 极化性: 38.69227 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: 1.18
• LOG S: -2.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4