(2S)-1-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 473274
• 分子式: C27H41N3O2
• 平均质量: 439.63334
• 单一同位素质量: 439.31987757
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H41N3O2/c1-21-8-3-4-9-24(21)15-19-28-17-13-23(14-18-28)20-30(25-10-5-6-11-25)27(32)26-12-7-16-29(26)22(2)31/h3-4,8-9,23,25-26H,5-7,10-20H2,1-2H3/t26-/m0/s1
• InChIKey: FTHATLJIBGMJAY-SANMLTNESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.997267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20220159
• LogD (pH = 7.4): 1.6411086
• Log P: 3.521875
• 摩尔折射率: 130.3369 cm^3
• 极化性: 50.608982 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.32
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7