N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 699845
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: [C@@H]1(NC(=O)c2ccc(cc2)CCC(O)(C)C)[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H30N2O3/c1-5-24-17-13-21(4)12-16(17)20-18(22)15-8-6-14(7-9-15)10-11-19(2,3)23/h6-9,16-17,23H,5,10-13H2,1-4H3,(H,20,22)/t16-,17-/m0/s1
• InChIKey: RCOPUSSWFHJKJR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.002615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12539198
• LogD (pH = 7.4): 1.5579803
• Log P: 1.9870801
• 摩尔折射率: 96.4446 cm^3
• 极化性: 37.289227 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7