N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 597804
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)CC(N1CCOCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-16(25)22-20-14-23(15-21(2,3)24-9-11-27-12-10-24)13-19(20)17-5-7-18(26-4)8-6-17/h5-8,19-20H,9-15H2,1-4H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: BTWSKJTZIRFBCB-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.752446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1466756
• LogD (pH = 7.4): -0.5338385
• Log P: 1.1129862
• 摩尔折射率: 107.0735 cm^3
• 极化性: 42.121483 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6