(2S)-1-acetyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 602087
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1([C@H](C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H36N4O2/c1-21-7-3-4-9-25(21)20-29-15-11-23(12-16-29)18-30(19-24-8-5-13-28-17-24)27(33)26-10-6-14-31(26)22(2)32/h3-5,7-9,13,17,23,26H,6,10-12,14-16,18-20H2,1-2H3/t26-/m0/s1
• InChIKey: ZSQJJHSFIOPVGJ-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.982904
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9794152
• LogD (pH = 7.4): 0.5761022
• Log P: 2.3853126
• 摩尔折射率: 131.6244 cm^3
• 极化性: 50.895714 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.19
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7