(4aS,8aR)-6-(2,6-dimethoxypyridine-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 699890
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C19H28N4O4/c1-20-9-11-23-15-8-10-22(12-13(15)4-7-17(23)24)19(25)14-5-6-16(26-2)21-18(14)27-3/h5-6,13,15,20H,4,7-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: RJCCWJVFXGNMLM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,6-dimethoxypyridine-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,6-dimethoxypyridine-3-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,6-dimethoxypyridin-3-yl)carbonyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.09272
• LogD (pH = 7.4): -2.041379
• Log P: 0.08800023
• 摩尔折射率: 101.4131 cm^3
• 极化性: 38.893505 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.86
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6