(4aS,8aR)-1-(2-aminoethyl)-6-{5-[(dimethylamino)methyl]furan-2-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 707906
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)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)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C18H28N4O3/c1-20(2)12-14-4-5-16(25-14)18(24)21-9-7-15-13(11-21)3-6-17(23)22(15)10-8-19/h4-5,13,15H,3,6-12,19H2,1-2H3/t13-,15+/m0/s1
• InChIKey: OQWCCBWFYOWQGZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-{5-[(dimethylamino)methyl]furan-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-{5-[(dimethylamino)methyl]furan-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-{5-[(dimethylamino)methyl]-2-furoyl}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): -6.0714602
• LogD (pH = 7.4): -3.2097962
• Log P: -1.0788357
• 摩尔折射率: 96.0531 cm^3
• 极化性: 36.79978 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.79
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5