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

• ChemBase编号: 665917
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-13(21)19-18-12-20(15-7-9-23-10-8-15)11-17(18)14-3-5-16(22-2)6-4-14/h3-6,15,17-18H,7-12H2,1-2H3,(H,19,21)/t17-,18+/m0/s1
• InChIKey: JKRWEVGJZZRGHA-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.631104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6006844
• LogD (pH = 7.4): -0.98674804
• Log P: 0.57687646
• 摩尔折射率: 89.3984 cm^3
• 极化性: 35.07095 Å^3
• 极化表面积: 50.8 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: 2.92
• LOG S: -4.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4