2-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-4,6-dimethylpyridine-3-carboxylic acid

• ChemBase编号: 573037
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(c(c(cc(n1)C)C)C(=O)O)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cc1cc(C)c(c(n1)N1CC[C@@]2([C@H](C1)CNCC2)O)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-10-7-11(2)18-14(13(10)15(20)21)19-6-4-16(22)3-5-17-8-12(16)9-19/h7,12,17,22H,3-6,8-9H2,1-2H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: SVMKVFMUSMHUPX-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-4,6-dimethylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-4,6-dimethylpyridine-3-carboxylic acid
• 别名: 2-[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-4,6-dimethylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.745691
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7912562
• LogD (pH = 7.4): -2.5994875
• Log P: -2.063528
• 摩尔折射率: 84.4588 cm^3
• 极化性: 31.875792 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.9
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 2