6-methyl-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid

• ChemBase编号: 570410
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(C(=O)O)ccc(n1)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-13-5-8-17(20(26)27)18(22-13)23-10-14-6-7-16(12-23)24(19(14)25)11-15-4-2-3-9-21-15/h2-5,8-9,14,16H,6-7,10-12H2,1H3,(H,26,27)/t14-,16+/m0/s1
• InChIKey: KKQWKJDIXODNHR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
• 别名: 6-methyl-2-[(1S*,5R*)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6354778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.548923
• LogD (pH = 7.4): -0.9263942
• Log P: -0.55555516
• 摩尔折射率: 99.9691 cm^3
• 极化性: 37.86841 Å^3
• 极化表面积: 86.63 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: 0.31
• LOG S: -2.15
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4