1-[(2S)-2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 721031
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@H]2N(C(=O)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C18H27N5O2/c1-13(24)23-8-2-3-17(23)18(25)21-9-6-14(7-10-21)11-22-12-16(19-20-22)15-4-5-15/h12,14-15,17H,2-11H2,1H3/t17-/m0/s1
• InChIKey: FEMAILACRVFWOM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-1-yl]ethanone
• 别名: 1-(1-acetyl-L-prolyl)-4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38184023
• LogD (pH = 7.4): 0.38184416
• Log P: 0.38184422
• 摩尔折射率: 104.8359 cm^3
• 极化性: 35.84182 Å^3

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.91