2,2-dimethylpropyl N-[(3R,5S)-5-[(3-hydroxyadamantan-1-yl)carbamoyl]pyrrolidin-3-yl]carbamate

• ChemBase编号: 678741
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: C12(NC(=O)[C@H]3NC[C@@H](C3)NC(=O)OCC(C)(C)C)CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(N[C@H]1CN[C@@H](C1)C(=O)NC12CC3CC(C1)CC(C2)(C3)O)OCC(C)(C)C
• InChI: InChI=1S/C21H35N3O4/c1-19(2,3)12-28-18(26)23-15-5-16(22-10-15)17(25)24-20-6-13-4-14(7-20)9-21(27,8-13)11-20/h13-16,22,27H,4-12H2,1-3H3,(H,23,26)(H,24,25)/t13?,14?,15-,16+,20?,21?/m1/s1
• InChIKey: RRNWMWZGHCJQLU-MHBNNBRXSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl N-[(3R,5S)-5-[(3-hydroxyadamantan-1-yl)carbamoyl]pyrrolidin-3-yl]carbamate
• IUPAC传统名: 2,2-dimethylpropyl N-[(3R,5S)-5-[(3-hydroxyadamantan-1-yl)carbamoyl]pyrrolidin-3-yl]carbamate
• 别名: 2,2-dimethylpropyl ((3R,5S)-5-{[(3-hydroxy-1-adamantyl)amino]carbonyl}pyrrolidin-3-yl)carbamate

理论计算性质

JChem

• Acid pKa: 14.290381
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.1987743
• LogD (pH = 7.4): -0.71171546
• Log P: 0.82885957
• 摩尔折射率: 104.2236 cm^3
• 极化性: 41.78138 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 4
• Log P: 2.04
• LOG S: -3.81
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6