(4aS,8aR)-1-(3-hydroxypropyl)-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 526606
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1([C@H]2[C@H](CN(Cc3sc(cc3)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H26N2O2S/c1-13-3-5-15(22-13)12-18-9-7-16-14(11-18)4-6-17(21)19(16)8-2-10-20/h3,5,14,16,20H,2,4,6-12H2,1H3/t14-,16+/m0/s1
• InChIKey: FWXOBTLURMDLEN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[(5-methylthiophen-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(5-methyl-2-thienyl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.917518
• LogD (pH = 7.4): -0.4236382
• Log P: 1.3685077
• 摩尔折射率: 90.067 cm^3
• 极化性: 34.74272 Å^3
• 极化表面积: 43.78 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: 1.58
• LOG S: -2.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5