(3R,4S)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase编号: 737665
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-15-24-12-18(21(25-15)17-10-6-3-7-11-17)22(27)26-13-19(20(23)14-26)16-8-4-2-5-9-16/h2-12,19-20H,13-14,23H2,1H3/t19-,20+/m1/s1
• InChIKey: ICIBSYXUDQOQED-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37943453
• LogD (pH = 7.4): 1.0620306
• Log P: 2.6475577
• 摩尔折射率: 106.0105 cm^3
• 极化性: 41.8901 Å^3
• 极化表面积: 72.11 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.95
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3