N-[(3S,4R)-1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 781771
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C20H27N3O3/c1-5-6-14-11-23(12-17(14)21-13(2)24)20(25)19-10-15-9-16(26-4)7-8-18(15)22(19)3/h7-10,14,17H,5-6,11-12H2,1-4H3,(H,21,24)/t14-,17-/m1/s1
• InChIKey: ADAVHOBPLRKMQS-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-methoxy-1-methylindole-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.54423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6945316
• LogD (pH = 7.4): 1.6945317
• Log P: 1.6945317
• 摩尔折射率: 100.8323 cm^3
• 极化性: 39.698963 Å^3
• 极化表面积: 63.57 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: 0.69
• LOG S: -2.4
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5