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

• ChemBase编号: 407917
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3sccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccs1
• InChI: InChI=1S/C18H27N3O2S/c1-19-9-11-21-16-8-10-20(13-14(16)4-6-18(21)23)17(22)7-5-15-3-2-12-24-15/h2-3,12,14,16,19H,4-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: JIHRDMMZAKVSTJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(thiophen-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(thiophen-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[3-(2-thienyl)propanoyl]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): -2.4110017
• LogD (pH = 7.4): -1.3596635
• Log P: 0.76971555
• 摩尔折射率: 95.7129 cm^3
• 极化性: 37.26076 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6