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

• ChemBase编号: 491256
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)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)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C20H28N2O4/c1-13(23)21-19-12-22(20(25)15-3-7-16(24)8-4-15)11-18(19)14-5-9-17(26-2)10-6-14/h5-6,9-10,15-16,18-19,24H,3-4,7-8,11-12H2,1-2H3,(H,21,23)/t15-,16+,18-,19+/m0/s1
• InChIKey: STSAPKKRGINSMT-OGWHTMIXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(cis-4-hydroxycyclohexyl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.539626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5693676
• LogD (pH = 7.4): 0.5693684
• Log P: 0.5693684
• 摩尔折射率: 98.0658 cm^3
• 极化性: 38.3806 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.08
• LOG S: -2.75
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4