(3R,4S)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 372450
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-3-7-15-12-22(13-16(15)20)19(23)18-11-10-17(21(18)2)14-8-5-4-6-9-14/h4-6,8-11,15-16H,3,7,12-13,20H2,1-2H3/t15-,16-/m0/s1
• InChIKey: VMMOIXZFNJVGGS-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.39822373
• LogD (pH = 7.4): 0.599812
• Log P: 2.581705
• 摩尔折射率: 93.6113 cm^3
• 极化性: 37.303463 Å^3
• 极化表面积: 51.26 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: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 4