N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 356063
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NCc2n[nH]c3c2CCC3)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H30N4O2/c1-15-13-27(14-16(2)29-15)23(10-17-6-3-4-7-18(17)11-23)22(28)24-12-21-19-8-5-9-20(19)25-26-21/h3-4,6-7,15-16H,5,8-14H2,1-2H3,(H,24,28)(H,25,26)/t15-,16+
• InChIKey: YUNQBYJEWUVJBX-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.54991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8686609
• LogD (pH = 7.4): 2.8691943
• Log P: 2.9223812
• 摩尔折射率: 113.7814 cm^3
• 极化性: 43.58931 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4