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

• ChemBase编号: 329690
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NC[C@H]2NCCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C21H31N3O2/c1-15-13-24(14-16(2)26-15)21(10-17-6-3-4-7-18(17)11-21)20(25)23-12-19-8-5-9-22-19/h3-4,6-7,15-16,19,22H,5,8-14H2,1-2H3,(H,23,25)/t15-,16+,19-/m0/s1
• InChIKey: QXCJSCDDOFMAHP-FCEWJHQRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2929952
• LogD (pH = 7.4): -0.83305275
• Log P: 2.141634
• 摩尔折射率: 103.0265 cm^3
• 极化性: 40.71732 Å^3
• 极化表面积: 53.6 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: 1.96
• LOG S: -3.48
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4