N-[(3S,4R)-1-(3-phenoxybenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 432860
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-15(2)20-13-24(14-21(20)23-16(3)25)22(26)17-8-7-11-19(12-17)27-18-9-5-4-6-10-18/h4-12,15,20-21H,13-14H2,1-3H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: RNTUCBRQEKRBDE-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-phenoxybenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(3-phenoxybenzoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(3-phenoxybenzoyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.134986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9525013
• LogD (pH = 7.4): 2.9525013
• Log P: 2.9525013
• 摩尔折射率: 104.6968 cm^3
• 极化性: 40.539017 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5