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

• ChemBase编号: 333039
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-24-20(17-10-6-3-7-11-17)12-13-21(24)22(26)25-14-18(19(23)15-25)16-8-4-2-5-9-16/h2-13,18-19H,14-15,23H2,1H3/t18-,19+/m1/s1
• InChIKey: LAZAMKROVZQSOM-MOPGFXCFSA-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-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.07535491
• LogD (pH = 7.4): 1.2459555
• Log P: 2.8263717
• 摩尔折射率: 104.5043 cm^3
• 极化性: 41.39754 Å^3
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.41
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 3