(1S,5R)-3-(pent-2-yn-1-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 699075
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC#CCC)Cc1ncsc1
• Canonical SMILES: CCC#CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H21N3OS/c1-2-3-4-7-18-8-13-5-6-15(10-18)19(16(13)20)9-14-11-21-12-17-14/h11-13,15H,2,5-10H2,1H3/t13-,15+/m0/s1
• InChIKey: NCBQROUSLKKVQW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pent-2-yn-1-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(pent-2-yn-1-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-pentyn-1-yl)-6-(1,3-thiazol-4-ylmethyl)-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): -0.01826142
• LogD (pH = 7.4): 1.5966799
• Log P: 1.9216588
• 摩尔折射率: 84.5136 cm^3
• 极化性: 32.229828 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5