ethyl 4-{[(1R,2S)-2-[2-(1H-indol-3-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate

• ChemBase编号: 411693
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N[C@@H]1[C@H](NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N4O3/c1-2-29-22(28)26-11-9-16(10-12-26)24-19-7-8-20(19)25-21(27)13-15-14-23-18-6-4-3-5-17(15)18/h3-6,14,16,19-20,23-24H,2,7-13H2,1H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: TWXGNFGAGLGSRW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1R,2S)-2-[2-(1H-indol-3-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1R,2S)-2-[2-(1H-indol-3-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({(1R*,2S*)-2-[(1H-indol-3-ylacetyl)amino]cyclobutyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.419001
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6721742
• LogD (pH = 7.4): -0.6765683
• Log P: 1.5172173
• 摩尔折射率: 110.8713 cm^3
• 极化性: 44.486057 Å^3
• 极化表面积: 86.46 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: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.74
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7