(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 615990
• 分子式: C27H37ClN4O
• 平均质量: 469.06188
• 单一同位素质量: 468.2655895
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC1CCN(CC1)CCc1ccccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H37ClN4O/c1-2-29-27(33)26-18-24(20-32(26)19-22-10-6-7-11-25(22)28)30-23-13-16-31(17-14-23)15-12-21-8-4-3-5-9-21/h3-11,23-24,26,30H,2,12-20H2,1H3,(H,29,33)/t24-,26-/m0/s1
• InChIKey: HFFPTXHVTAKNGQ-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-N-ethyl-4-{[1-(2-phenylethyl)-4-piperidinyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.98214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6178108
• LogD (pH = 7.4): 0.8374685
• Log P: 3.6059072
• 摩尔折射率: 136.8126 cm^3
• 极化性: 53.674778 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: 4.04
• LOG S: -3.45
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8