methyl (2S,4R)-4-(dimethylamino)-1-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 394210
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1c1ccccc1)N(C)C
• InChI: InChI=1S/C21H26N2O2/c1-22(2)18-13-20(21(24)25-3)23(15-18)14-17-11-7-8-12-19(17)16-9-5-4-6-10-16/h4-12,18,20H,13-15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: JLYSEJQOLQNIOM-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-(biphenyl-2-ylmethyl)-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25078878
• LogD (pH = 7.4): 1.9299048
• Log P: 3.364548
• 摩尔折射率: 100.9216 cm^3
• 极化性: 41.001583 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6