methyl (2S,4S)-4-cyclohexaneamido-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 730302
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2CCCCC2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H35N3O3/c1-3-22-11-9-17(10-12-22)23-14-16(13-18(23)20(25)26-2)21-19(24)15-7-5-4-6-8-15/h15-18H,3-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: JOFVFNYRDQDESJ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-cyclohexaneamido-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-cyclohexaneamido-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(cyclohexylcarbonyl)amino]-1-(1-ethyl-4-piperidinyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.79226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9390963
• LogD (pH = 7.4): -0.36964098
• Log P: 1.4931841
• 摩尔折射率: 101.9492 cm^3
• 极化性: 40.41005 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4