(4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 795219
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C20H26FN5O2/c1-13-4-3-5-16-23-18(19(21)26(13)16)20(28)24-10-8-15-14(12-24)6-7-17(27)25(15)11-9-22-2/h3-5,14-15,22H,6-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OIAMRERPKCGMIG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-[2-(methylamino)ethyl]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): -3.345516
• LogD (pH = 7.4): -2.2940986
• Log P: -0.16471852
• 摩尔折射率: 104.8436 cm^3
• 极化性: 39.147602 Å^3
• 极化表面积: 69.95 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: 0.08
• LOG S: -3.4
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4