(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 460675
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCN(CC1)CCc1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H38N4O/c1-29-28(33)27-19-25(20-32(27)26-17-22-9-5-6-10-23(22)18-26)30-24-12-15-31(16-13-24)14-11-21-7-3-2-4-8-21/h2-10,24-27,30H,11-20H2,1H3,(H,29,33)/t25-,27+/m1/s1
• InChIKey: DHFRBULKIOPIQA-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.848969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5379987
• LogD (pH = 7.4): 0.13519073
• Log P: 3.0333712
• 摩尔折射率: 134.994 cm^3
• 极化性: 52.794346 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.95
• LOG S: -3.24
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7