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

• ChemBase编号: 388914
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H38N4O/c1-3-15-30-16-13-25(14-17-30)31-20-24(18-26(31)27(32)28-2)29-19-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,24-26,29H,3,13-20H2,1-2H3,(H,28,32)/t24-,26+/m1/s1
• InChIKey: MPLDISSXPJDVCM-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3583992
• LogD (pH = 7.4): -0.7965578
• Log P: 3.1584759
• 摩尔折射率: 132.3004 cm^3
• 极化性: 53.32109 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -2.98
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6