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

• ChemBase编号: 693778
• 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(Cc3sccc3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)Cc1cccs1
• InChI: InChI=1S/C19H26N4OS/c24-19-5-4-16-13-22(14-17-3-1-12-25-17)10-6-18(16)23(19)9-2-8-21-11-7-20-15-21/h1,3,7,11-12,15-16,18H,2,4-6,8-10,13-14H2/t16-,18+/m0/s1
• InChIKey: AQKFSKAQDGEKCG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-thienylmethyl)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): -2.4080672
• LogD (pH = 7.4): -0.34497824
• Log P: 1.3196759
• 摩尔折射率: 100.6589 cm^3
• 极化性: 38.765816 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6