N-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 774072
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c1-13(22)20-18-12-21(19(23)15-7-9-25-10-8-15)11-17(18)14-3-5-16(24-2)6-4-14/h3-6,15,17-18H,7-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: KNJPQKQCHIGXSZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2635901
• LogD (pH = 7.4): 0.2635905
• Log P: 0.2635905
• 摩尔折射率: 93.9448 cm^3
• 极化性: 36.615154 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4