(4aS,8aR)-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 413618
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@@]12(C(=O)O)CN(Cc3cnc(nc3)N3CCCC3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H27N5O2/c24-16(25)18-5-3-6-19-15(18)4-9-22(13-18)12-14-10-20-17(21-11-14)23-7-1-2-8-23/h10-11,15,19H,1-9,12-13H2,(H,24,25)/t15-,18+/m1/s1
• InChIKey: RKERMFBHLFBENW-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3612518
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0601633
• LogD (pH = 7.4): -1.670749
• Log P: -1.5302726
• 摩尔折射率: 96.6829 cm^3
• 极化性: 36.849865 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.03
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4