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

• ChemBase编号: 357816
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)NC2CCCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-15-13-23(14-16(2)25-15)21(20(24)22-19-9-5-6-10-19)11-17-7-3-4-8-18(17)12-21/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3,(H,22,24)/t15-,16+
• InChIKey: OSWXEBRAPDVVNO-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1414042
• LogD (pH = 7.4): 3.3108253
• Log P: 3.3951747
• 摩尔折射率: 99.5041 cm^3
• 极化性: 39.191456 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3