(2S,4R)-N-methyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 414348
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(ccc1)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cccc(c1)C
• InChI: InChI=1S/C22H36N4O/c1-4-10-25-11-8-20(9-12-25)26-16-19(14-21(26)22(27)23-3)24-15-18-7-5-6-17(2)13-18/h5-7,13,19-21,24H,4,8-12,14-16H2,1-3H3,(H,23,27)/t19-,21+/m1/s1
• InChIKey: YBQLOUXCPCBPKV-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-[(3-methylbenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.768045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5131016
• LogD (pH = 7.4): -2.01276
• Log P: 2.024672
• 摩尔折射率: 112.2054 cm^3
• 极化性: 44.064796 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -1.72
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5