4-methyl-3-({2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)benzoic acid

• ChemBase编号: 698525
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)NCc1cc(C(=O)O)ccc1C)C
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)C)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-12-3-4-13(19(25)26)7-15(12)8-20-17(23)11-22-9-14-5-6-16(10-22)21(2)18(14)24/h3-4,7,14,16H,5-6,8-11H2,1-2H3,(H,20,23)(H,25,26)/t14-,16+/m0/s1
• InChIKey: WADXWBNPYKREQQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-({2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)benzoic acid
• IUPAC传统名: 4-methyl-3-({2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)benzoic acid
• 别名: 4-methyl-3-[({[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]acetyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1221175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9483389
• LogD (pH = 7.4): -2.0601435
• Log P: -1.9423177
• 摩尔折射率: 97.2463 cm^3
• 极化性: 37.194527 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5