methyl 6-({[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 458612
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(c2c(cc(NC(=O)N[C@H]3c4c(C[C@@H]3O)cccc4)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)N[C@@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-28-21(27)24-10-4-6-14-11-15(8-9-17(14)24)22-20(26)23-19-16-7-3-2-5-13(16)12-18(19)25/h2-3,5,7-9,11,18-19,25H,4,6,10,12H2,1H3,(H2,22,23,26)/t18-,19-/m0/s1
• InChIKey: BOZKZLJHKUFHEQ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-({[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}amino)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[({[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}carbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.434772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.500405
• LogD (pH = 7.4): 2.5004048
• Log P: 2.5004053
• 摩尔折射率: 105.5624 cm^3
• 极化性: 39.886047 Å^3

Provided by Chembridge

• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.37