(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-methanesulfonyl-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 683057
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: [C@@]12([C@H](N(S(=O)(=O)C)CCC2)CCN(c2nc(ncc2)N)C1)C(=O)O
• Canonical SMILES: Nc1nccc(n1)N1CC[C@@H]2[C@@](C1)(CCCN2S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H21N5O4S/c1-24(22,23)19-7-2-5-14(12(20)21)9-18(8-4-10(14)19)11-3-6-16-13(15)17-11/h3,6,10H,2,4-5,7-9H2,1H3,(H,20,21)(H2,15,16,17)/t10-,14+/m1/s1
• InChIKey: RVBIYVXJIBITDO-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-methanesulfonyl-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-methanesulfonyl-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(2-amino-4-pyrimidinyl)-1-(methylsulfonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.595182
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.216064
• LogD (pH = 7.4): -2.55226
• Log P: -2.2041795
• 摩尔折射率: 88.78 cm^3
• 极化性: 33.768387 Å^3
• 极化表面积: 129.72 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: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.83
• 极化表面积: 129.72 Å^2
• 可自由旋转的化学键: 2