4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 614377
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2OC)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O5S/c1-18-11-4-3-10(15(18)20)8-19(9-11)16(21)13-7-12(25(17,22)23)5-6-14(13)24-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,17,22,23)/t10-,11+/m0/s1
• InChIKey: MULRVEPSWHJSIC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
• 别名: 4-methoxy-3-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.231242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5227398
• LogD (pH = 7.4): -0.5232995
• Log P: -0.5227325
• 摩尔折射率: 91.0956 cm^3
• 极化性: 35.566616 Å^3
• 极化表面积: 110.01 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: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.47
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 3