3-[(3R,4S)-1-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 586469
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O3/c1-22(2)19-9-12-24(15-18(19)7-8-21(26)27)20(25)10-11-23-13-16-5-3-4-6-17(16)14-23/h3-6,18-19H,7-15H2,1-2H3,(H,26,27)/t18-,19+/m1/s1
• InChIKey: SCPMHZMAJZCYFZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.267378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.076961
• LogD (pH = 7.4): -2.2984648
• Log P: -1.707461
• 摩尔折射率: 106.2898 cm^3
• 极化性: 41.259598 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.23
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7