3-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 819714
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(Cc2c(C1)cccc2)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)ccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-23-13-18(10-20(23)14-25)22-21(26)15-7-4-8-19(9-15)24-11-16-5-2-3-6-17(16)12-24/h2-9,18,20,25H,10-14H2,1H3,(H,22,26)/t18-,20+/m1/s1
• InChIKey: NEYQFVXAMTVFEH-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• 别名: 3-(1,3-dihydro-2H-isoindol-2-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.836239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4272245
• LogD (pH = 7.4): 1.3269821
• Log P: 1.9678179
• 摩尔折射率: 104.1771 cm^3
• 极化性: 39.3067 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4