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

• ChemBase编号: 667899
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1([C@H]2[C@H](CN(Cc3cscc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1cscc1
• InChI: InChI=1S/C20H25N3OS/c24-20-5-4-17-14-22(13-16-8-12-25-15-16)10-7-19(17)23(20)11-6-18-3-1-2-9-21-18/h1-3,8-9,12,15,17,19H,4-7,10-11,13-14H2/t17-,19+/m0/s1
• InChIKey: ISQMLJXPCITMSA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(thiophen-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-pyridin-2-ylethyl)-6-(3-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): -1.0571674
• LogD (pH = 7.4): 0.6763608
• Log P: 2.0456352
• 摩尔折射率: 100.7018 cm^3
• 极化性: 39.202515 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5