3-[(1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 714065
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CN(C2CCCC2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H29N3O2/c1-22(18-7-2-3-8-18)14-19(24)23-10-9-16(13-23)11-15-5-4-6-17(12-15)20(21)25/h4-6,12,16,18H,2-3,7-11,13-14H2,1H3,(H2,21,25)
• InChIKey: WASFACJXHJEZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-{[1-(N-cyclopentyl-N-methylglycyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9865649
• LogD (pH = 7.4): 0.76967555
• Log P: 1.8630474
• 摩尔折射率: 99.8885 cm^3
• 极化性: 38.37449 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6