(4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 659202
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1([C@H]2[C@H](CN(Cc3sccc3)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1cccs1
• InChI: InChI=1S/C19H29N3OS/c23-19-4-3-16-13-21(14-17-2-1-11-24-17)10-7-18(16)22(19)12-15-5-8-20-9-6-15/h1-2,11,15-16,18,20H,3-10,12-14H2/t16-,18+/m0/s1
• InChIKey: DYIGGCXISHAJAE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(piperidin-4-ylmethyl)-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: 1
• LogD (pH = 5.5): -4.9590244
• LogD (pH = 7.4): -2.692446
• Log P: 1.4571482
• 摩尔折射率: 98.8274 cm^3
• 极化性: 38.67502 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4