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

• ChemBase编号: 404795
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCc1cnccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c1-17-15-26(16-18(2)28-17)23(12-20-7-3-4-8-21(20)13-23)22(27)25-11-9-19-6-5-10-24-14-19/h3-8,10,14,17-18H,9,11-13,15-16H2,1-2H3,(H,25,27)/t17-,18+
• InChIKey: ZXJVRULYNQUZSN-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4571023
• LogD (pH = 7.4): 2.7416964
• Log P: 2.8359349
• 摩尔折射率: 110.3016 cm^3
• 极化性: 43.091503 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5