6-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-3-carboxylic acid

• ChemBase编号: 636554
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C15H21N3O2/c1-10-3-6-13(15(19)20)14(16-10)18-8-7-11-4-5-12(9-18)17(11)2/h3,6,11-12H,4-5,7-9H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: NLVBTXLWBSBVBU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-3-carboxylic acid
• 别名: 6-methyl-2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4433765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6122007
• LogD (pH = 7.4): -1.0676684
• Log P: -1.0749234
• 摩尔折射率: 78.2878 cm^3
• 极化性: 29.471184 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.33
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2