1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 650837
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-21(16-10-6-3-7-11-16)14-19(23)22-12-17(18(20)13-22)15-8-4-2-5-9-15/h2-11,17-18H,12-14,20H2,1H3/t17-,18+/m1/s1
• InChIKey: MIRWBYTXRYUBOK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: (3R*,4S*)-1-{[methyl(phenyl)amino]acetyl}-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• LogD (pH = 5.5): -0.9377948
• LogD (pH = 7.4): 0.38326585
• Log P: 1.9640281
• 摩尔折射率: 93.2146 cm^3
• 极化性: 35.977654 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.569489
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.56
• LOG S: -3.64
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1