6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 719741
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)[C@@H]2C[C@H](C(=O)N3CCCC3)CNC2)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2/c24-18(22-7-1-2-8-22)15-10-16(12-20-11-15)19(25)23-9-5-17-14(13-23)4-3-6-21-17/h3-4,6,15-16,20H,1-2,5,7-13H2/t15-,16+/m0/s1
• InChIKey: NDHQEOAKUHRYFG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-{[(3R*,5S*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3798153
• LogD (pH = 7.4): -1.8809721
• Log P: -0.32207927
• 摩尔折射率: 94.9669 cm^3
• 极化性: 36.969677 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -1.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2