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

• ChemBase编号: 334077
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C1CCOCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C1CCOCC1
• InChI: InChI=1S/C18H26N2O2/c1-13-3-5-15(6-4-13)17-11-20(12-18(17)19-14(2)21)16-7-9-22-10-8-16/h3-6,16-18H,7-12H2,1-2H3,(H,19,21)/t17-,18+/m0/s1
• InChIKey: ALZAYPPEQRPMAP-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0173185
• LogD (pH = 7.4): -0.49476627
• Log P: 1.2479692
• 摩尔折射率: 87.9764 cm^3
• 极化性: 34.317844 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.36
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3