2-(4-ethylpiperazin-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 624130
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C1(C(=O)N[C@H]2[C@@H](C2)c2ccccc2)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-2-27-12-14-28(15-13-27)25(17-20-10-6-7-11-21(20)18-25)24(29)26-23-16-22(23)19-8-4-3-5-9-19/h3-11,22-23H,2,12-18H2,1H3,(H,26,29)/t22-,23+/m0/s1
• InChIKey: OCSMSUKCAPXXIR-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[(1R*,2S*)-2-phenylcyclopropyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.524833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2446406
• LogD (pH = 7.4): 2.9910674
• Log P: 3.5940921
• 摩尔折射率: 117.7553 cm^3
• 极化性: 45.97016 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4