(1S,3R)-N-(2H-1,3-benzodioxol-5-yl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propanamido]cyclopentane-1-carboxamide

• ChemBase编号: 513230
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1(c(ncc1)CC)CCC(=O)N[C@H]1C[C@@H](C(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O4/c1-2-19-22-8-10-25(19)9-7-20(26)23-15-4-3-14(11-15)21(27)24-16-5-6-17-18(12-16)29-13-28-17/h5-6,8,10,12,14-15H,2-4,7,9,11,13H2,1H3,(H,23,26)(H,24,27)/t14-,15+/m0/s1
• InChIKey: PKKVQOPOTCPFLW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(2H-1,3-benzodioxol-5-yl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propanamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(2H-1,3-benzodioxol-5-yl)-3-[3-(2-ethylimidazol-1-yl)propanamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-1,3-benzodioxol-5-yl-3-{[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.013644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67480856
• LogD (pH = 7.4): 1.4718232
• Log P: 1.6687636
• 摩尔折射率: 107.1773 cm^3
• 极化性: 41.097504 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.13
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7