(2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 782533
• 分子式: C25H42N4O2
• 平均质量: 430.62658
• 单一同位素质量: 430.3307766
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(ccc(c1)C)C)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCC)NCc1cc(C)ccc1C
• InChI: InChI=1S/C25H42N4O2/c1-5-11-28-12-8-23(9-13-28)29-18-22(16-24(29)25(30)26-10-14-31-4)27-17-21-15-19(2)6-7-20(21)3/h6-7,15,22-24,27H,5,8-14,16-18H2,1-4H3,(H,26,30)/t22-,24-/m0/s1
• InChIKey: BVWCHTYISFDPHC-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.568638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.057047
• LogD (pH = 7.4): -1.5988709
• Log P: 2.4911177
• 摩尔折射率: 128.2901 cm^3
• 极化性: 50.193905 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -2.3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7