N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 494862
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(noc2c1CCCC2)C(=O)N[C@@H]1[C@H](CN(C(=O)N(CC)CC)C1)C1CC1
• Canonical SMILES: CCN(C(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1noc2c1CCCC2)CC
• InChI: InChI=1S/C20H30N4O3/c1-3-23(4-2)20(26)24-11-15(13-9-10-13)16(12-24)21-19(25)18-14-7-5-6-8-17(14)27-22-18/h13,15-16H,3-12H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: YHCRFXGJQSTIRD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(diethylamino)carbonyl]pyrrolidin-3-yl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.605342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7826542
• LogD (pH = 7.4): 1.782652
• Log P: 1.7826544
• 摩尔折射率: 103.2048 cm^3
• 极化性: 38.677334 Å^3
• 极化表面积: 78.68 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5