N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 840040
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O3/c1-21-12-15(11-16(21)13-22)20-18(23)19(9-3-4-10-19)14-5-7-17(24-2)8-6-14/h5-8,15-16,22H,3-4,9-13H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: LYADHZHSYOUKRM-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61900145
• LogD (pH = 7.4): 1.1273078
• Log P: 1.7309798
• 摩尔折射率: 93.5712 cm^3
• 极化性: 36.83783 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5