2-cyclohexyl-N-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}acetamide

• ChemBase编号: 491340
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: c12c(nc(s1)NC(=O)CC1CCCCC1)CC(C(=O)N1C[C@@H](O[C@@H](C1)C)C)CC2=O
• Canonical SMILES: O=C(Nc1nc2c(s1)C(=O)CC(C2)C(=O)N1C[C@H](C)O[C@@H](C1)C)CC1CCCCC1
• InChI: InChI=1S/C22H31N3O4S/c1-13-11-25(12-14(2)29-13)21(28)16-9-17-20(18(26)10-16)30-22(23-17)24-19(27)8-15-6-4-3-5-7-15/h13-16H,3-12H2,1-2H3,(H,23,24,27)/t13-,14+,16?
• InChIKey: QJWOOURYYMATHZ-MZBDJJRSSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}acetamide
• IUPAC传统名: 2-cyclohexyl-N-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl}acetamide
• 别名: 2-cyclohexyl-N-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.670478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6481373
• LogD (pH = 7.4): 2.6479192
• Log P: 2.6481404
• 摩尔折射率: 114.7766 cm^3
• 极化性: 44.161366 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.63
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4