N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 605058
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2c(N3CCOCC3)cccc2)C1)C1CC1)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-14(24)23-12-17(15-6-7-15)18(13-23)21-20(25)16-4-2-3-5-19(16)22-8-10-26-11-9-22/h2-5,15,17-18H,6-13H2,1H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: MACYBIHGSNEAKN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(morpholin-4-yl)benzamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.380431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87803125
• LogD (pH = 7.4): 0.87803173
• Log P: 0.87803173
• 摩尔折射率: 100.1569 cm^3
• 极化性: 37.972424 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: 0.28
• LOG S: -3.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4