methyl (2S,4R)-4-(4-methylbenzamido)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 355259
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)C)C1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O3/c1-4-11-24-12-9-19(10-13-24)25-15-18(14-20(25)22(27)28-3)23-21(26)17-7-5-16(2)6-8-17/h5-8,18-20H,4,9-15H2,1-3H3,(H,23,26)/t18-,20+/m1/s1
• InChIKey: WAOJPLRPFPCGRX-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(4-methylbenzamido)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(4-methylbenzamido)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(4-methylbenzoyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.312862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2385583
• LogD (pH = 7.4): 0.11295143
• Log P: 2.2698002
• 摩尔折射率: 110.9827 cm^3
• 极化性: 43.06702 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4