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

• ChemBase编号: 699356
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H29N3O2/c1-14-12-22(13-15(2)24-14)19(18(23)21-9-8-20-3)10-16-6-4-5-7-17(16)11-19/h4-7,14-15,20H,8-13H2,1-3H3,(H,21,23)/t14-,15+
• InChIKey: OHCIQNJPOXNMHM-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.616854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7862504
• LogD (pH = 7.4): -0.55903393
• Log P: 1.6760695
• 摩尔折射率: 95.8153 cm^3
• 极化性: 37.762302 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5