(4aS,8aR)-1-(3-aminopropyl)-6-{imidazo[1,2-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 406572
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C19H25N5O2/c20-8-3-10-24-15-7-11-22(13-14(15)5-6-18(24)25)19(26)16-12-21-17-4-1-2-9-23(16)17/h1-2,4,9,12,14-15H,3,5-8,10-11,13,20H2/t14-,15+/m0/s1
• InChIKey: ZGRVWURIQRCLME-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-{imidazo[1,2-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-{imidazo[1,2-a]pyridine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-(imidazo[1,2-a]pyridin-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.324559
• LogD (pH = 7.4): -3.5195792
• Log P: -1.2342157
• 摩尔折射率: 99.8633 cm^3
• 极化性: 37.675667 Å^3
• 极化表面积: 83.94 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.1
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4