(4aS,8aR)-6-[4-(dimethylamino)pyrimidin-2-yl]-1-(2-hydroxyethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 465944
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: [C@@]12([C@H](N(CCC2)CCO)CCN(c2nc(N(C)C)ccn2)C1)C(=O)O
• Canonical SMILES: OCCN1CCC[C@]2([C@H]1CCN(C2)c1nccc(n1)N(C)C)C(=O)O
• InChI: InChI=1S/C17H27N5O3/c1-20(2)14-4-7-18-16(19-14)22-9-5-13-17(12-22,15(24)25)6-3-8-21(13)10-11-23/h4,7,13,23H,3,5-6,8-12H2,1-2H3,(H,24,25)/t13-,17+/m1/s1
• InChIKey: ZDBXGTUFPMQSQU-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(dimethylamino)pyrimidin-2-yl]-1-(2-hydroxyethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[4-(dimethylamino)pyrimidin-2-yl]-1-(2-hydroxyethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[4-(dimethylamino)-2-pyrimidinyl]-1-(2-hydroxyethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1766524
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.799474
• LogD (pH = 7.4): -1.7951417
• Log P: -1.7420961
• 摩尔折射率: 96.9283 cm^3
• 极化性: 36.005756 Å^3
• 极化表面积: 93.03 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: 6
• 质子供体: 2
• Log P: 2.46
• LOG S: -5.92
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5