ethyl N-({1-[(3R,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)-N-methylcarbamate

• ChemBase编号: 442845
• 分子式: C16H28N6O3
• 平均质量: 352.43192
• 单一同位素质量: 352.22228879
• SMILES: n1n(cc(n1)CN(C(=O)OCC)C)[C@@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCOC(=O)N(Cc1nnn(c1)[C@H]1CN[C@@H](C1)C(=O)N(CC)CC)C
• InChI: InChI=1S/C16H28N6O3/c1-5-21(6-2)15(23)14-8-13(9-17-14)22-11-12(18-19-22)10-20(4)16(24)25-7-3/h11,13-14,17H,5-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: BAEHEZAMBIYVBA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-({1-[(3R,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)-N-methylcarbamate
• IUPAC传统名: ethyl N-({1-[(3R,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl}methyl)-N-methylcarbamate
• 别名: (4R)-4-(4-{[(ethoxycarbonyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2192988
• LogD (pH = 7.4): -1.8510894
• Log P: -0.12614441
• 摩尔折射率: 104.216 cm^3
• 极化性: 36.014004 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.96
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8