1-[(4aR,8aS)-1-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 609595
• 分子式: C24H30N2O2S
• 平均质量: 410.5722
• 单一同位素质量: 410.20279921
• SMILES: N1(C(=O)Cc2cscc2)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1cscc1)CCCc1ccccc1
• InChI: InChI=1S/C24H30N2O2S/c27-23(10-4-8-19-6-2-1-3-7-19)25-14-11-22-21(17-25)9-5-13-26(22)24(28)16-20-12-15-29-18-20/h1-3,6-7,12,15,18,21-22H,4-5,8-11,13-14,16-17H2/t21-,22+/m1/s1
• InChIKey: OBGFMRSERAAQJL-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(thiophen-3-yl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-6-(4-phenylbutanoyl)-1-(3-thienylacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.459382
• LogD (pH = 7.4): 3.4593825
• Log P: 3.4593825
• 摩尔折射率: 117.019 cm^3
• 极化性: 45.309547 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6