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

• ChemBase编号: 520885
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n(c(cc1)c1ccccc1)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)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-4-8-17-13-24(14-18(17)22-15(2)25)21(26)20-12-11-19(23(20)3)16-9-6-5-7-10-16/h5-7,9-12,17-18H,4,8,13-14H2,1-3H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: SPPXJSIKEDMOCP-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4005513
• LogD (pH = 7.4): 2.4005516
• Log P: 2.4005516
• 摩尔折射率: 103.0551 cm^3
• 极化性: 40.634113 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.94
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5