2-cyclopentyl-N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)acetamide

• ChemBase编号: 838919
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nnn(c1)CCNC(=O)CC1CCCC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nnn(c1)CCNC(=O)CC1CCCC1
• InChI: InChI=1S/C18H29N5O3/c1-13-10-22(11-14(2)26-13)18(25)16-12-23(21-20-16)8-7-19-17(24)9-15-5-3-4-6-15/h12-15H,3-11H2,1-2H3,(H,19,24)/t13-,14+
• InChIKey: QGDSTOQSNILBTB-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}ethyl)acetamide
• 别名: 2-cyclopentyl-N-[2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.160147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.19812
• LogD (pH = 7.4): 1.1981202
• Log P: 1.1981202
• 摩尔折射率: 108.3002 cm^3
• 极化性: 37.236595 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.28
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6