3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 449273
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2(COC)CCC2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H26N2O3/c1-24-13-19(7-3-8-19)18(23)21-9-6-15(12-21)10-14-4-2-5-16(11-14)17(20)22/h2,4-5,11,15H,3,6-10,12-13H2,1H3,(H2,20,22)
• InChIKey: XPFXOKNUOIPICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-[(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7595804
• LogD (pH = 7.4): 1.7595816
• Log P: 1.7595816
• 摩尔折射率: 93.0734 cm^3
• 极化性: 35.706177 Å^3
• 极化表面积: 72.63 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: 1.3
• LOG S: -2.72
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6