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

• ChemBase编号: 789877
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N(Cc2n[nH]c(c2)C)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-9-20(24-23-15)14-25(4)21(27)22(26-12-16(2)28-17(3)13-26)10-18-7-5-6-8-19(18)11-22/h5-9,16-17H,10-14H2,1-4H3,(H,23,24)/t16-,17+
• InChIKey: SEMDKKUSSZIJKW-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3303194
• LogD (pH = 7.4): 2.491413
• Log P: 2.5738392
• 摩尔折射率: 110.9151 cm^3
• 极化性: 42.555 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: 2.55
• LOG S: -4.16
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4