(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5-phenyl-1,3,4-thiadiazol-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 618762
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H25N5OS/c1-20-10-12-24-16-9-11-23(13-15(16)7-8-17(24)25)19-22-21-18(26-19)14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3/t15-,16+/m0/s1
• InChIKey: QUXJDGTVQDMPTH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.454504
• LogD (pH = 7.4): -0.40316123
• Log P: 1.7262179
• 摩尔折射率: 115.4795 cm^3
• 极化性: 40.18484 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.49
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5