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

• ChemBase编号: 316023
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: N1([C@H]2[C@H](CN(CC3CC3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)CC1CC1
• InChI: InChI=1S/C18H26N2OS/c21-18-6-5-15-13-19(12-14-3-4-14)9-8-17(15)20(18)10-7-16-2-1-11-22-16/h1-2,11,14-15,17H,3-10,12-13H2/t15-,17+/m0/s1
• InChIKey: WCVKKDQDVSRZHR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(cyclopropylmethyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(cyclopropylmethyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(cyclopropylmethyl)-1-[2-(2-thienyl)ethyl]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): -1.0022787
• LogD (pH = 7.4): 0.13426618
• Log P: 2.4220278
• 摩尔折射率: 90.6604 cm^3
• 极化性: 35.306816 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: 3.19
• LOG S: -4.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5