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

• ChemBase编号: 852359
• 分子式: C25H39ClN4O2
• 平均质量: 463.05576
• 单一同位素质量: 462.27615419
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NC/C(=C/c1ccccc1)/Cl)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NC/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C25H39ClN4O2/c1-3-12-29-13-9-23(10-14-29)30-19-22(17-24(30)25(31)27-11-15-32-2)28-18-21(26)16-20-7-5-4-6-8-20/h4-8,16,22-24,28H,3,9-15,17-19H2,1-2H3,(H,27,31)/b21-16-/t22-,24+/m1/s1
• InChIKey: WETYNCKTSBBRBP-VBPXLXDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9413805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2967205
• LogD (pH = 7.4): -0.3530135
• Log P: 2.3109539
• 摩尔折射率: 133.2425 cm^3
• 极化性: 51.998863 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -2.77
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8