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

• ChemBase编号: 362322
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C19H25N5O2/c1-13-3-2-4-17-21-15(12-24(13)17)19(26)22-9-7-16-14(11-22)5-6-18(25)23(16)10-8-20/h2-4,12,14,16H,5-11,20H2,1H3/t14-,16+/m0/s1
• InChIKey: ZGOORSSXWYETKT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]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): -3.5739539
• LogD (pH = 7.4): -2.369091
• Log P: -0.628765
• 摩尔折射率: 99.8981 cm^3
• 极化性: 37.601757 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.07
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 3