ethyl 4-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 518764
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-4-27-21(26)23-11-9-18(10-12-23)24-13-19(20(14-24)22-16(3)25)17-7-5-15(2)6-8-17/h5-8,18-20H,4,9-14H2,1-3H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: BAAFVJUCVRJDHX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.650196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4851587
• LogD (pH = 7.4): 0.22965091
• Log P: 1.5165826
• 摩尔折射率: 105.5954 cm^3
• 极化性: 41.05349 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5