methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 729464
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(Cn3nc(cc3C)C)ccc2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H37N5O3/c1-5-29-11-9-23(10-12-29)30-17-22(15-24(30)26(33)34-4)27-25(32)21-8-6-7-20(14-21)16-31-19(3)13-18(2)28-31/h6-8,13-14,22-24H,5,9-12,15-17H2,1-4H3,(H,27,32)/t22-,24+/m1/s1
• InChIKey: FCDIHUFCQLIBNN-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-(1-ethylpiperidin-4-yl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-(1-ethyl-4-piperidinyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.997344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7030907
• LogD (pH = 7.4): -0.14524403
• Log P: 1.717121
• 摩尔折射率: 144.6747 cm^3
• 极化性: 51.149895 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.7
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6