(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 453005
• 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(Cc3sc(cc3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-2-4-17(25-14)12-22-8-7-18-15(11-22)3-5-19(24)23(18)9-6-16-10-20-13-21-16/h2,4,10,13,15,18H,3,5-9,11-12H2,1H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: VQZRIVMAOHIFFD-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-methylthiophen-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-methyl-2-thienyl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.10187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1519067
• LogD (pH = 7.4): 0.078986526
• Log P: 1.9231378
• 摩尔折射率: 100.6539 cm^3
• 极化性: 38.685738 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.8
• LOG S: -3.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5