(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 729513
• 分子式: C31H41ClN4O3
• 平均质量: 553.13524
• 单一同位素质量: 552.28671887
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC/C(=C/c1ccccc1)/Cl)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NC/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C31H41ClN4O3/c1-2-14-35-15-11-27(12-16-35)36-21-26(34-20-25(32)17-23-6-4-3-5-7-23)19-28(36)31(37)33-13-10-24-8-9-29-30(18-24)39-22-38-29/h3-9,17-18,26-28,34H,2,10-16,19-22H2,1H3,(H,33,37)/b25-17-/t26-,28-/m0/s1
• InChIKey: ZTUKGEQPGWPZKN-LUEJTHLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.776675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6137675
• LogD (pH = 7.4): 1.3299967
• Log P: 3.994297
• 摩尔折射率: 157.3335 cm^3
• 极化性: 61.52192 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.79
• LOG S: -4.24
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9