2-[(2-chlorophenyl)methyl]-4-{4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 366415
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2[C@H](CO)CCC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C26H28ClN3O4/c27-21-8-2-1-5-18(21)15-30-25(33)20-7-3-9-22(23(20)26(30)34)28-13-10-17(11-14-28)24(32)29-12-4-6-19(29)16-31/h1-3,5,7-9,17,19,31H,4,6,10-16H2/t19-/m0/s1
• InChIKey: IDJRJYAGGJVWLZ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-{4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-{4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-(4-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.094469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8425221
• LogD (pH = 7.4): 2.8426418
• Log P: 2.8426435
• 摩尔折射率: 131.5585 cm^3
• 极化性: 49.243877 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.83
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5