(4aR,8aR)-1-[4-(4-methylpiperazin-1-yl)benzoyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 572864
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)[C@H]2[C@@H](CN(Cc3sccc3)CC2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC[C@H]2[C@H]1CCN(C2)Cc1cccs1
• InChI: InChI=1S/C25H34N4OS/c1-26-13-15-28(16-14-26)22-8-6-20(7-9-22)25(30)29-11-2-4-21-18-27(12-10-24(21)29)19-23-5-3-17-31-23/h3,5-9,17,21,24H,2,4,10-16,18-19H2,1H3/t21-,24-/m1/s1
• InChIKey: MGIOKWBGAAOQID-ZJSXRUAMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-[4-(4-methylpiperazin-1-yl)benzoyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-1-[4-(4-methylpiperazin-1-yl)benzoyl]-6-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-1-[4-(4-methyl-1-piperazinyl)benzoyl]-6-(2-thienylmethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1014025
• LogD (pH = 7.4): 1.2137125
• Log P: 3.3409216
• 摩尔折射率: 129.6479 cm^3
• 极化性: 49.19053 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.13
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4