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

• ChemBase编号: 860934
• 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)(Cc2c(C1)cccc2)C(=O)NCCCn1nccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C22H30N4O2/c1-17-15-25(16-18(2)28-17)22(13-19-7-3-4-8-20(19)14-22)21(27)23-9-5-11-26-12-6-10-24-26/h3-4,6-8,10,12,17-18H,5,9,11,13-16H2,1-2H3,(H,23,27)/t17-,18+
• InChIKey: SZRFKSSTQDMAJJ-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.389891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.02113
• LogD (pH = 7.4): 2.234777
• Log P: 2.3300135
• 摩尔折射率: 120.9487 cm^3
• 极化性: 42.636383 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.12
• 极化表面积: 59.39 Å^2