(4aR,8aS)-1-[3-(1H-imidazol-1-yl)propyl]-6-(3-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 705864
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(N1C[C@@H]2[C@@H](N(C(=O)CC2)CCCn2cncc2)CC1)c1c(ccs1)C
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCCn1cncc1)CCN(C2)C(=O)c1sccc1C
• InChI: InChI=1S/C20H26N4O2S/c1-15-6-12-27-19(15)20(26)23-10-5-17-16(13-23)3-4-18(25)24(17)9-2-8-22-11-7-21-14-22/h6-7,11-12,14,16-17H,2-5,8-10,13H2,1H3/t16-,17+/m1/s1
• InChIKey: BZNLEADSPZXVKJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[3-(1H-imidazol-1-yl)propyl]-6-(3-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[3-(imidazol-1-yl)propyl]-6-(3-methylthiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(3-methyl-2-thienyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6568565
• LogD (pH = 7.4): 1.1210277
• Log P: 1.189693
• 摩尔折射率: 106.0292 cm^3
• 极化性: 40.039337 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -3.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5