N-[(3R,4S)-4-cyclopropyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 586163
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-14(24)21-18-13-23(12-17(18)15-6-7-15)20(25)16-4-2-3-5-19(16)22-8-10-26-11-9-22/h2-5,15,17-18H,6-13H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: YRVJXELAWODKQD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(4-morpholinyl)benzoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.5648155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8780314
• LogD (pH = 7.4): 0.87803173
• Log P: 0.87803173
• 摩尔折射率: 100.1569 cm^3
• 极化性: 37.97223 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4