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

• ChemBase编号: 833080
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC/C(=C/c1ccccc1)/C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C24H38N4O/c1-4-12-27-13-10-22(11-14-27)28-18-21(16-23(28)24(29)25-3)26-17-19(2)15-20-8-6-5-7-9-20/h5-9,15,21-23,26H,4,10-14,16-18H2,1-3H3,(H,25,29)/b19-15+/t21-,23+/m1/s1
• InChIKey: XQFYBBIQVRLKAW-GWNIJSOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.122224
• LogD (pH = 7.4): -1.488437
• Log P: 2.3645275
• 摩尔折射率: 121.7648 cm^3
• 极化性: 47.675938 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.21
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6