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

• ChemBase编号: 602769
• 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)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C19H25N5O2/c1-20-8-11-24-15-7-10-22(13-14(15)5-6-18(24)25)19(26)16-12-21-17-4-2-3-9-23(16)17/h2-4,9,12,14-15,20H,5-8,10-11,13H2,1H3/t14-,15+/m0/s1
• InChIKey: PBOHHZYVGSSLMN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{imidazo[1,2-a]pyridine-3-carbonyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{imidazo[1,2-a]pyridine-3-carbonyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-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): -4.124136
• LogD (pH = 7.4): -2.992128
• Log P: -0.86159515
• 摩尔折射率: 99.7725 cm^3
• 极化性: 37.675667 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: 0.01
• LOG S: -3.11
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4