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

• ChemBase编号: 770242
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3sccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)Cc1cccs1
• InChI: InChI=1S/C19H21N3O2S/c23-18(10-17-5-3-9-25-17)21-11-14-6-7-16(13-21)22(19(14)24)12-15-4-1-2-8-20-15/h1-5,8-9,14,16H,6-7,10-13H2/t14-,16+/m0/s1
• InChIKey: ISSXLZBAWKFGKF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(pyridin-2-ylmethyl)-3-(2-thienylacetyl)-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): 1.4925547
• LogD (pH = 7.4): 1.51
• Log P: 1.5102273
• 摩尔折射率: 95.3493 cm^3
• 极化性: 37.065056 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: 1.04
• LOG S: -1.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4