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

• ChemBase编号: 504499
• 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)(C(=O)N(Cc2cnccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-14-26(15-18(2)28-17)23(11-20-8-4-5-9-21(20)12-23)22(27)25(3)16-19-7-6-10-24-13-19/h4-10,13,17-18H,11-12,14-16H2,1-3H3/t17-,18+
• InChIKey: KDZPCSGLIXCFAQ-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-(pyridin-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-methyl-N-(3-pyridinylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3870425
• LogD (pH = 7.4): 2.6677275
• Log P: 2.7709496
• 摩尔折射率: 110.4433 cm^3
• 极化性: 43.089554 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.69
• LOG S: -3.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4