N-cyclopropyl-2-[4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 792708
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1ccc(CC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C20H28N4O3/c25-19(21-15-7-8-15)11-14-3-5-16(6-4-14)22-20(26)23-17-12-27-13-18(17)24-9-1-2-10-24/h3-6,15,17-18H,1-2,7-13H2,(H,21,25)(H2,22,23,26)/t17-,18-/m0/s1
• InChIKey: DSTVLWDOXWWLSM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)phenyl]acetamide
• 别名: N-cyclopropyl-2-{4-[({[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.515748
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5156462
• LogD (pH = 7.4): 0.24793552
• Log P: 0.94660866
• 摩尔折射率: 103.7071 cm^3
• 极化性: 39.6954 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6