4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

• ChemBase编号: 499004
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1([C@@H](C[C@H](C1)NC(=O)CCCNCc1ccccc1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CCCNCc1ccccc1
• InChI: InChI=1S/C17H27N3O2/c1-20-12-15(10-16(20)13-21)19-17(22)8-5-9-18-11-14-6-3-2-4-7-14/h2-4,6-7,15-16,18,21H,5,8-13H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: SOUFADCUXCMFEE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
• IUPAC传统名: 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
• 别名: 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.03931
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.428024
• LogD (pH = 7.4): -2.7618406
• Log P: 0.2884968
• 摩尔折射率: 88.1121 cm^3
• 极化性: 34.735336 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.44
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8