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

• ChemBase编号: 326440
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: n1n(cc(n1)CN(C(=O)OCC(C)C)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)OCC(C)C)C
• InChI: InChI=1S/C15H26N6O3/c1-10(2)9-24-15(23)20(4)7-11-8-21(19-18-11)12-5-13(17-6-12)14(22)16-3/h8,10,12-13,17H,5-7,9H2,1-4H3,(H,16,22)/t12-,13-/m0/s1
• InChIKey: LMZBYIARAVPETI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl N-methyl-N-({1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate
• IUPAC传统名: 2-methylpropyl N-methyl-N-({1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl}methyl)carbamate
• 别名: isobutyl methyl[(1-{(3S,5S)-5-[(methylamino)carbonyl]pyrrolidin-3-yl}-1H-1,2,3-triazol-4-yl)methyl]carbamate

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): -3.2577753
• LogD (pH = 7.4): -1.8648576
• Log P: -0.17594117
• 摩尔折射率: 98.8177 cm^3
• 极化性: 34.18397 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: -0.63
• LOG S: -2.44
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7