(1S,5R)-3-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 783278
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(nc1)N(C)C)Cc1ncccc1
• Canonical SMILES: CN(c1ncc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C19H25N5OS/c1-22(2)19-21-9-17(26-19)13-23-10-14-6-7-16(12-23)24(18(14)25)11-15-5-3-4-8-20-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: NSODDEICDCKNPQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.019679353
• LogD (pH = 7.4): 1.5829718
• Log P: 1.844111
• 摩尔折射率: 102.9733 cm^3
• 极化性: 39.472675 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5