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

• ChemBase编号: 493716
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2[C@H](CO)CCC2)CC1)CCc1cc(F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C27H30FN3O4/c28-20-5-1-4-18(16-20)9-15-31-26(34)22-7-2-8-23(24(22)27(31)35)29-13-10-19(11-14-29)25(33)30-12-3-6-21(30)17-32/h1-2,4-5,7-8,16,19,21,32H,3,6,9-15,17H2/t21-/m0/s1
• InChIKey: BGUCCGILSBRBMP-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-4-{4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3-fluorophenyl)ethyl]-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): 2.6698387
• LogD (pH = 7.4): 2.6699603
• Log P: 2.669962
• 摩尔折射率: 131.7251 cm^3
• 极化性: 48.883953 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.82
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6