(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 772137
• 分子式: C30H35N3O2
• 平均质量: 469.6178
• 单一同位素质量: 469.27292738
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(OCC=C)cccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@H]1CN([C@@H](C1)C(=O)NC)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H35N3O2/c1-3-18-35-29-17-11-10-16-25(29)20-32-26-19-28(30(34)31-2)33(21-26)22-27(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h3-17,26-28,32H,1,18-22H2,2H3,(H,31,34)/t26-,28+/m1/s1
• InChIKey: XBFMQWQFLFSRCO-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[2-(allyloxy)benzyl]amino}-1-(2,2-diphenylethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.600696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2907954
• LogD (pH = 7.4): 3.3005717
• Log P: 4.6906037
• 摩尔折射率: 142.0006 cm^3
• 极化性: 55.556038 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.22
• LOG S: -3.29
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11