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

• ChemBase编号: 608665
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: N1([C@H]2[C@H](CN(Cc3sccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccs1
• InChI: InChI=1S/C16H25N3OS/c1-17-7-9-19-15-6-8-18(12-14-3-2-10-21-14)11-13(15)4-5-16(19)20/h2-3,10,13,15,17H,4-9,11-12H2,1H3/t13-,15+/m0/s1
• InChIKey: ZJBIYAXGRYSWHC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-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): -5.387236
• LogD (pH = 7.4): -2.7369788
• Log P: 0.98838586
• 摩尔折射率: 86.5774 cm^3
• 极化性: 33.879753 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.19
• LOG S: -2.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5