3-[(3R,4S)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 706630
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1(c2c(cc1)ccc(c2)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C23H33N3O3/c1-2-25-10-7-19-4-3-18(15-22(19)25)16-24-9-8-21(26-11-13-29-14-12-26)20(17-24)5-6-23(27)28/h3-4,7,10,15,20-21H,2,5-6,8-9,11-14,16-17H2,1H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: ZNZJSGKULMVHSJ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(1-ethylindol-6-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.045306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2213621
• LogD (pH = 7.4): -0.32111105
• Log P: -0.29965687
• 摩尔折射率: 115.1419 cm^3
• 极化性: 45.87284 Å^3
• 极化表面积: 57.94 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: 2.34
• LOG S: -6.18
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 7