N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 711967
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N(Cc2c([nH]nc2C)C)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C23H32N4O2/c1-15-12-27(13-16(2)29-15)23(10-19-8-6-7-9-20(19)11-23)22(28)26(5)14-21-17(3)24-25-18(21)4/h6-9,15-16H,10-14H2,1-5H3,(H,24,25)/t15-,16+
• InChIKey: XPBWTVRRPFKJTH-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2773975
• LogD (pH = 7.4): 2.520712
• Log P: 2.6237376
• 摩尔折射率: 116.0288 cm^3
• 极化性: 44.31563 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.72
• LOG S: -4.05
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4