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

• ChemBase编号: 494694
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2[C@H](CO)CCC2)CCC1)C1CCCCCCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C27H37N3O4/c31-18-21-12-8-16-29(21)25(32)19-9-7-15-28(17-19)23-14-6-13-22-24(23)27(34)30(26(22)33)20-10-4-2-1-3-5-11-20/h6,13-14,19-21,31H,1-5,7-12,15-18H2/t19?,21-/m0/s1
• InChIKey: OZUCYTRMACHQSX-QWAKEFERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.358402
• LogD (pH = 7.4): 3.3584404
• Log P: 3.3584409
• 摩尔折射率: 132.2033 cm^3
• 极化性: 49.920303 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.16
• LOG S: -5.72
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4