prop-2-en-1-yl N-methyl-N-({1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate

• ChemBase编号: 556285
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: n1n(cc(n1)CN(C(=O)OCC=C)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: C=CCOC(=O)N(Cc1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)NC)C
• InChI: InChI=1S/C14H22N6O3/c1-4-5-23-14(22)19(3)8-10-9-20(18-17-10)11-6-12(16-7-11)13(21)15-2/h4,9,11-12,16H,1,5-8H2,2-3H3,(H,15,21)/t11-,12-/m0/s1
• InChIKey: MMPMZVKZWQPOKJ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl N-methyl-N-({1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate
• IUPAC传统名: prop-2-en-1-yl N-methyl-N-({1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl}methyl)carbamate
• 别名: (4S)-4-(4-{[[(allyloxy)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.010409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7708287
• LogD (pH = 7.4): -2.3779109
• Log P: -0.6889945
• 摩尔折射率: 94.2362 cm^3
• 极化性: 32.106567 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.83
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7