(4aS,8aR)-6-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 637850
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1([C@H]2[C@H](CN(Cc3scc(c3)CN(C)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C19H31N3OS/c1-4-8-22-18-7-9-21(12-16(18)5-6-19(22)23)13-17-10-15(14-24-17)11-20(2)3/h10,14,16,18H,4-9,11-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: PMCHRSKMFLTJEN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1-propyloctahydro-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): -3.3296008
• LogD (pH = 7.4): 0.03399029
• Log P: 2.1735163
• 摩尔折射率: 101.6683 cm^3
• 极化性: 39.4 Å^3
• 极化表面积: 26.79 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: 2.35
• LOG S: -3.76
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6