(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 731965
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: [C@@]12([C@H](N(CCC2)CCOCCO)CCN(c2nc(ncc2)N)C1)C(=O)O
• Canonical SMILES: OCCOCCN1CCC[C@]2([C@H]1CCN(C2)c1ccnc(n1)N)C(=O)O
• InChI: InChI=1S/C17H27N5O4/c18-16-19-5-2-14(20-16)22-7-3-13-17(12-22,15(24)25)4-1-6-21(13)8-10-26-11-9-23/h2,5,13,23H,1,3-4,6-12H2,(H,24,25)(H2,18,19,20)/t13-,17+/m1/s1
• InChIKey: ORHUYHRSUGAEDQ-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3850918
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.8658614
• LogD (pH = 7.4): -2.6462395
• Log P: -2.6036894
• 摩尔折射率: 98.2436 cm^3
• 极化性: 36.736763 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.33
• LOG S: -3.65
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 7