(3S,4R)-N,N-dimethyl-1-(2-phenylquinazolin-4-yl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 422326
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(N2C[C@H]([C@@H](C2)N(C)C)C(C)C)nc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1C(C)C)c1nc(nc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C23H28N4/c1-16(2)19-14-27(15-21(19)26(3)4)23-18-12-8-9-13-20(18)24-22(25-23)17-10-6-5-7-11-17/h5-13,16,19,21H,14-15H2,1-4H3/t19-,21+/m0/s1
• InChIKey: SMMUZUDGQFFMKS-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(2-phenylquinazolin-4-yl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2707508
• LogD (pH = 7.4): 3.8396554
• Log P: 5.785625
• 摩尔折射率: 123.1054 cm^3
• 极化性: 44.96517 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4