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

• ChemBase编号: 640684
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCc1nccnc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C22H28N4O2/c1-16-14-26(15-17(2)28-16)22(11-18-5-3-4-6-19(18)12-22)21(27)25-8-7-20-13-23-9-10-24-20/h3-6,9-10,13,16-17H,7-8,11-12,14-15H2,1-2H3,(H,25,27)/t16-,17+
• InChIKey: AMRBPBLGVCUPIT-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4062511
• LogD (pH = 7.4): 1.5659549
• Log P: 1.6480857
• 摩尔折射率: 107.5669 cm^3
• 极化性: 42.192482 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.55
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5