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

• ChemBase编号: 671204
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C23H32N4O2/c1-17-15-27(16-18(2)29-17)23(13-20-7-4-5-8-21(20)14-23)22(28)25-9-6-11-26-12-10-24-19(26)3/h4-5,7-8,10,12,17-18H,6,9,11,13-16H2,1-3H3,(H,25,28)/t17-,18+
• InChIKey: POBLDYQYBZPFOH-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19120267
• LogD (pH = 7.4): 1.7902155
• Log P: 2.1304243
• 摩尔折射率: 114.3375 cm^3
• 极化性: 44.40654 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6