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

• ChemBase编号: 316754
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2[C@H](CO)CCC2)CCC1)CCc1c(OC)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1OC
• InChI: InChI=1S/C28H33N3O5/c1-36-24-12-3-2-7-19(24)13-16-31-27(34)22-10-4-11-23(25(22)28(31)35)29-14-5-8-20(17-29)26(33)30-15-6-9-21(30)18-32/h2-4,7,10-12,20-21,32H,5-6,8-9,13-18H2,1H3/t20?,21-/m0/s1
• InChIKey: DGVVAWUVJDEZMP-LBAQZLPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5254567
• LogD (pH = 7.4): 2.5254958
• Log P: 2.5254962
• 摩尔折射率: 137.8179 cm^3
• 极化性: 51.715805 Å^3
• 极化表面积: 90.39 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: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.5
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6