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

• ChemBase编号: 584396
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sccc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccs1
• InChI: InChI=1S/C17H26N2OS/c1-2-3-9-19-16-8-10-18(13-15-5-4-11-21-15)12-14(16)6-7-17(19)20/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3/t14-,16+/m1/s1
• InChIKey: FHOPEHYUMLJQKR-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-(2-thienylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5182188
• LogD (pH = 7.4): 1.0806993
• Log P: 2.6766882
• 摩尔折射率: 87.7266 cm^3
• 极化性: 34.193096 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.51
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3