1-(methoxymethyl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-phenylpyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 569599
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)CC(=O)NC)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CC(=O)NC
• InChI: InChI=1S/C20H29N3O3/c1-21-18(24)13-23-11-16(15-7-4-3-5-8-15)17(12-23)22-19(25)20(14-26-2)9-6-10-20/h3-5,7-8,16-17H,6,9-14H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: WKECXVCOWRLLJE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-phenylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-phenylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{(3R*,4S*)-1-[2-(methylamino)-2-oxoethyl]-4-phenyl-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.278499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46110547
• LogD (pH = 7.4): 0.72299343
• Log P: 0.81081295
• 摩尔折射率: 100.2903 cm^3
• 极化性: 39.290405 Å^3
• 极化表面积: 70.67 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: 1.34
• LOG S: -2.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7