(2S,4S)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 530730
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@@H](C2)N)noc2c1CCCC2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1noc2c1CCCC2)N
• InChI: InChI=1S/C15H22N4O3/c1-2-17-14(20)11-7-9(16)8-19(11)15(21)13-10-5-3-4-6-12(10)22-18-13/h9,11H,2-8,16H2,1H3,(H,17,20)/t9-,11-/m0/s1
• InChIKey: BARPYHVPLPCBSE-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.84037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0869544
• LogD (pH = 7.4): -1.8848702
• Log P: -0.14731911
• 摩尔折射率: 81.3273 cm^3
• 极化性: 30.613333 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.32
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3