1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 547740
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCCc1cccs1
• InChI: InChI=1S/C21H27N3OS/c25-21(8-3-6-20-7-4-12-26-20)24-14-17-9-10-19(24)16-23(13-17)15-18-5-1-2-11-22-18/h1-2,4-5,7,11-12,17,19H,3,6,8-10,13-16H2/t17-,19+/m0/s1
• InChIKey: OGAABNHRXVWYFX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (1S*,5R*)-3-(2-pyridinylmethyl)-6-[4-(2-thienyl)butanoyl]-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): 1.2049034
• LogD (pH = 7.4): 2.778331
• Log P: 3.0589006
• 摩尔折射率: 105.0321 cm^3
• 极化性: 41.045784 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6