N-cyclopentyl-3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanamide

• ChemBase编号: 218901
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)NC1CCCC1
• InChI: InChI=1S/C27H35N3O5/c1-33-21-10-8-18(9-11-21)26-22-17-24(35-3)23(34-2)16-19(22)13-15-30(26)27(32)28-14-12-25(31)29-20-6-4-5-7-20/h8-11,16-17,20,26H,4-7,12-15H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: KBENLMPASHFNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-3-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]propanamide

登记号

• PubChem SID: 164274811
• PubChem CID: 16408841

理论计算性质

• Acid pKa: 14.80773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8692133
• LogD (pH = 7.4): 2.8692136
• Log P: 2.8692138
• 摩尔折射率: 133.3434 cm^3
• 极化性: 51.6717 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds