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

• ChemBase编号: 750508
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C21H30N4O3/c1-15-13-25(14-16(2)28-15)21(11-17-5-3-4-6-18(17)12-21)19(26)22-7-9-24-10-8-23-20(24)27/h3-6,15-16H,7-14H2,1-2H3,(H,22,26)(H,23,27)/t15-,16+
• InChIKey: DYVVLHBQOZOGTB-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.777041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27481076
• LogD (pH = 7.4): 0.9153269
• Log P: 1.0046173
• 摩尔折射率: 106.9856 cm^3
• 极化性: 41.545273 Å^3
• 极化表面积: 73.91 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: 1.73
• LOG S: -3.77
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5