(4aS,8aR)-1-(2-aminoethyl)-6-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 611655
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[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)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C18H26N4O3/c1-2-20-8-5-13(11-17(20)24)18(25)21-9-6-15-14(12-21)3-4-16(23)22(15)10-7-19/h5,8,11,14-15H,2-4,6-7,9-10,12,19H2,1H3/t14-,15+/m0/s1
• InChIKey: AIXLATMJSZMMAC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -1.5989091
• 摩尔折射率: 95.6176 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5391073
• LogD (pH = 7.4): -3.3391721

Provided by Chembridge

• Log P: -1.07
• LOG S: -2.12
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1