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

• ChemBase编号: 717159
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: [C@@]12([C@H](N(CCC2)C)CCN(c2nc(N(C)C)ccn2)C1)C(=O)O
• Canonical SMILES: CN1CCC[C@]2([C@H]1CCN(C2)c1nccc(n1)N(C)C)C(=O)O
• InChI: InChI=1S/C16H25N5O2/c1-19(2)13-5-8-17-15(18-13)21-10-6-12-16(11-21,14(22)23)7-4-9-20(12)3/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,22,23)/t12-,16+/m1/s1
• InChIKey: JFSGHKAEVXOLKY-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.212135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1128986
• LogD (pH = 7.4): -1.1097325
• Log P: -1.0529088
• 摩尔折射率: 90.636 cm^3
• 极化性: 33.519943 Å^3
• 极化表面积: 72.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.93
• 极化表面积: 72.8 Å^2