1-[(4aR,8aR)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenylpropan-1-one

• ChemBase编号: 527444
• 分子式: C26H32N2O2S
• 平均质量: 436.60948
• 单一同位素质量: 436.21844927
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)CCc4ccccc4)CC3)CCC2)scc2c1CCCC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1scc2c1CCCC2)CCc1ccccc1
• InChI: InChI=1S/C26H32N2O2S/c29-24(13-12-19-7-2-1-3-8-19)27-16-14-23-20(17-27)10-6-15-28(23)26(30)25-22-11-5-4-9-21(22)18-31-25/h1-3,7-8,18,20,23H,4-6,9-17H2/t20-,23-/m1/s1
• InChIKey: ARVVNVDZUPDPPF-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenylpropan-1-one
• 别名: (4aR*,8aR*)-6-(3-phenylpropanoyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)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): 4.619342
• LogD (pH = 7.4): 4.6193423
• Log P: 4.6193423
• 摩尔折射率: 125.6329 cm^3
• 极化性: 47.899128 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.94
• LOG S: -6.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4