N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 386492
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-22-14-18(9-5-10-18)17(21)19-16-8-11-20(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,19,21)/t16-/m0/s1
• InChIKey: PQPFMUHETPWEEU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.707555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52180946
• LogD (pH = 7.4): 1.2495836
• Log P: 2.0274417
• 摩尔折射率: 87.588 cm^3
• 极化性: 34.394497 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.53
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6