1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 744897
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)Cc1onc(c1)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CCC1)Cc1onc(c1)C
• InChI: InChI=1S/C19H31N3O3/c1-4-6-15-10-22(11-16-9-14(2)21-25-16)12-17(15)20-18(23)19(13-24-3)7-5-8-19/h9,15,17H,4-8,10-13H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: PNUFZPQZZKFGIE-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{(3R*,4S*)-1-[(3-methyl-5-isoxazolyl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.164916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37416053
• LogD (pH = 7.4): 1.332541
• Log P: 1.8118193
• 摩尔折射率: 97.1174 cm^3
• 极化性: 37.67755 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8