5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1,3-benzothiazole

• ChemBase编号: 542951
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H27N3OS/c1-14-22-19-9-17(6-8-20(19)26-14)21(25)24-12-16-5-7-18(13-24)23(11-16)10-15-3-2-4-15/h6,8-9,15-16,18H,2-5,7,10-13H2,1H3/t16-,18-/m1/s1
• InChIKey: HIGAIVWHDNJJQJ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1,3-benzothiazole
• 别名: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11128955
• LogD (pH = 7.4): 1.3797768
• Log P: 3.1768806
• 摩尔折射率: 104.8557 cm^3
• 极化性: 41.655014 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3