(4aS,8aR)-6-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 486337
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@]12(CN(C(=O)c3c(nc(nc3)N(C)C)C)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C17H25N5O3/c1-11-12(9-19-16(20-11)21(2)3)14(23)22-8-5-13-17(10-22,15(24)25)6-4-7-18-13/h9,13,18H,4-8,10H2,1-3H3,(H,24,25)/t13-,17+/m1/s1
• InChIKey: BBSDZHKGKRNQSP-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3151655
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4300196
• LogD (pH = 7.4): -2.4279156
• Log P: -2.4276657
• 摩尔折射率: 94.0625 cm^3
• 极化性: 35.18555 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.28
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3