(4aS,8aR)-6-(4-methyl-1H-pyrrole-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 645259
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]cc(c3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C20H25N3O2S/c1-14-11-17(21-12-14)20(25)22-8-7-18-15(13-22)4-5-19(24)23(18)9-6-16-3-2-10-26-16/h2-3,10-12,15,18,21H,4-9,13H2,1H3/t15-,18+/m0/s1
• InChIKey: DMBSKADPCIAOTL-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2358255
• LogD (pH = 7.4): 2.2358258
• Log P: 2.2358258
• 摩尔折射率: 103.3376 cm^3
• 极化性: 39.066963 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.78
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4