N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)benzamide

• ChemBase编号: 472477
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: [C@H]1([C@H](CN(C1)CCOCC)C(C)C)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)NC(=O)c1ccc(cc1)CO)C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-4-24-10-9-21-11-17(14(2)3)18(12-21)20-19(23)16-7-5-15(13-22)6-8-16/h5-8,14,17-18,22H,4,9-13H2,1-3H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: FGPIHFLADMRHFF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-[(3R,4S)-1-(2-ethoxyethyl)-4-isopropylpyrrolidin-3-yl]-4-(hydroxymethyl)benzamide
• 别名: N-[(3R*,4S*)-1-(2-ethoxyethyl)-4-isopropyl-3-pyrrolidinyl]-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.634122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2261672
• LogD (pH = 7.4): 0.4915492
• Log P: 1.7678026
• 摩尔折射率: 96.7928 cm^3
• 极化性: 37.36077 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.29
• LOG S: -2.74
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8