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

• ChemBase编号: 755479
• 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)(C(=O)N(CCn2c(ncc2)C)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C23H32N4O2/c1-17-15-27(16-18(2)29-17)23(13-20-7-5-6-8-21(20)14-23)22(28)25(4)11-12-26-10-9-24-19(26)3/h5-10,17-18H,11-16H2,1-4H3/t17-,18+
• InChIKey: LGEOUHOSFFNBGK-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1265479
• LogD (pH = 7.4): 1.9346416
• Log P: 2.2941406
• 摩尔折射率: 114.3688 cm^3
• 极化性: 44.406456 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 3.03
• LOG S: -3.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5