(1R,6S)-9-methyl-3-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 649495
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H19N3OS2/c1-18-11-4-5-12(18)9-19(7-6-11)16(20)13-10-22-15(17-13)14-3-2-8-21-14/h2-3,8,10-12H,4-7,9H2,1H3/t11-,12+/m0/s1
• InChIKey: UTIQDDRFNHLMGN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28414965
• LogD (pH = 7.4): 1.4747181
• Log P: 2.5502105
• 摩尔折射率: 99.5546 cm^3
• 极化性: 34.71952 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2