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

• ChemBase编号: 499951
• 分子式: C13H22N6O3
• 平均质量: 310.35218
• 单一同位素质量: 310.17533859
• SMILES: n1n(cc(n1)CN(C(=O)OC)C)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)OC)C
• InChI: InChI=1S/C13H22N6O3/c1-4-14-12(20)11-5-10(6-15-11)19-8-9(16-17-19)7-18(2)13(21)22-3/h8,10-11,15H,4-7H2,1-3H3,(H,14,20)/t10-,11-/m0/s1
• InChIKey: DDAWOQPMJLPEEF-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.986061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1451373
• LogD (pH = 7.4): -2.751942
• Log P: -1.0634364
• 摩尔折射率: 89.8221 cm^3
• 极化性: 30.528826 Å^3
• 极化表面积: 101.38 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: 2
• Log P: -1.51
• LOG S: -1.48
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6