(2S,4R)-N-ethyl-4-{[(4-phenylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 584151
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H40N4O/c1-3-16-31-17-14-26(15-18-31)32-21-25(19-27(32)28(33)29-4-2)30-20-22-10-12-24(13-11-22)23-8-6-5-7-9-23/h5-13,25-27,30H,3-4,14-21H2,1-2H3,(H,29,33)/t25-,27+/m1/s1
• InChIKey: OUFPPKYYJPBSNN-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-{[(4-phenylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-{[(4-phenylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-biphenylylmethyl)amino]-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.813252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.001886
• LogD (pH = 7.4): -0.43975705
• Log P: 3.5152838
• 摩尔折射率: 137.049 cm^3
• 极化性: 55.167927 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -3.56
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6