3-(3-hydroxy-3-methylbutyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 751388
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(CCC(O)(C)C)ccc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,23)8-7-13-5-4-6-14(9-13)17(22)19-15-10-16(12-21)20(3)11-15/h4-6,9,15-16,21,23H,7-8,10-12H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: KSSJJZKTBFCAEN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.713163
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3216791
• LogD (pH = 7.4): 0.42808175
• Log P: 1.0471054
• 摩尔折射率: 91.8102 cm^3
• 极化性: 35.376553 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.04
• LOG S: -2.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6