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

• ChemBase编号: 342417
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NCC2CC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCC1CC1
• InChI: InChI=1S/C20H28N2O2/c1-14-12-22(13-15(2)24-14)20(19(23)21-11-16-7-8-16)9-17-5-3-4-6-18(17)10-20/h3-6,14-16H,7-13H2,1-2H3,(H,21,23)/t14-,15+
• InChIKey: KONQNXOBWYNAAU-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5944427
• LogD (pH = 7.4): 2.741676
• Log P: 2.8210502
• 摩尔折射率: 95.0329 cm^3
• 极化性: 37.34827 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4