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

• ChemBase编号: 428130
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H30N2O2/c1-4-5-10-21-19(23)20(22-13-15(2)24-16(3)14-22)11-17-8-6-7-9-18(17)12-20/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,21,23)/t15-,16+
• InChIKey: XFFWVDGJZUSQGZ-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.708072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.055624
• LogD (pH = 7.4): 3.269137
• Log P: 3.3643718
• 摩尔折射率: 96.9645 cm^3
• 极化性: 38.07992 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5