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

• ChemBase编号: 397152
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)F)C1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O3/c1-3-10-24-11-8-18(9-12-24)25-14-17(13-19(25)21(27)28-2)23-20(26)15-4-6-16(22)7-5-15/h4-7,17-19H,3,8-14H2,1-2H3,(H,23,26)/t17-,19+/m1/s1
• InChIKey: QQFNPMKQRGCZGO-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.844522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.599429
• LogD (pH = 7.4): -0.2575305
• Log P: 1.8990806
• 摩尔折射率: 106.1579 cm^3
• 极化性: 40.985233 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: 2.7
• LOG S: -3.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4