(4aS,8aR)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 644059
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccn3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C19H26N4OS/c1-21-11-8-20-18(21)14-22-9-7-17-15(13-22)4-5-19(24)23(17)10-6-16-3-2-12-25-16/h2-3,8,11-12,15,17H,4-7,9-10,13-14H2,1H3/t15-,17+/m0/s1
• InChIKey: BYWXIJUTWIWWMW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(1-methylimidazol-2-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(2-thienyl)ethyl]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): -0.19708364
• LogD (pH = 7.4): 1.268695
• Log P: 1.544296
• 摩尔折射率: 100.5095 cm^3
• 极化性: 38.684822 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5