2,2-dimethylpropyl N-[(3R,5S)-5-(5-oxo-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]carbamate

• ChemBase编号: 469629
• 分子式: C16H28N4O4
• 平均质量: 340.41792
• 单一同位素质量: 340.2110554
• SMILES: C(=O)(N1CCC(=O)NCC1)[C@H]1NC[C@@H](C1)NC(=O)OCC(C)(C)C
• Canonical SMILES: O=C(N[C@H]1CN[C@@H](C1)C(=O)N1CCNC(=O)CC1)OCC(C)(C)C
• InChI: InChI=1S/C16H28N4O4/c1-16(2,3)10-24-15(23)19-11-8-12(18-9-11)14(22)20-6-4-13(21)17-5-7-20/h11-12,18H,4-10H2,1-3H3,(H,17,21)(H,19,23)/t11-,12+/m1/s1
• InChIKey: DYQMLNIRFVZUSY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl N-[(3R,5S)-5-(5-oxo-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]carbamate
• IUPAC传统名: 2,2-dimethylpropyl N-[(3R,5S)-5-(5-oxo-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]carbamate
• 别名: 2,2-dimethylpropyl {(3R,5S)-5-[(5-oxo-1,4-diazepan-1-yl)carbonyl]pyrrolidin-3-yl}carbamate

理论计算性质

JChem

• Acid pKa: 14.030798
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.728299
• LogD (pH = 7.4): -2.2561548
• Log P: -0.690665
• 摩尔折射率: 87.3989 cm^3
• 极化性: 34.662712 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.18
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5