(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(3,4-difluorophenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 529648
• 分子式: C29H38F2N4O3
• 平均质量: 528.6338264
• 单一同位素质量: 528.29119754
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(c(cc1)F)F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C29H38F2N4O3/c1-2-11-34-12-8-23(9-13-34)35-18-22(33-17-21-3-5-24(30)25(31)14-21)16-26(35)29(36)32-10-7-20-4-6-27-28(15-20)38-19-37-27/h3-6,14-15,22-23,26,33H,2,7-13,16-19H2,1H3,(H,32,36)/t22-,26-/m0/s1
• InChIKey: ZQSVLMHONNLXJS-NVQXNPDNSA-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-{[(3,4-difluorophenyl)methyl]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-{[(3,4-difluorophenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-difluorobenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.379444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9525251
• LogD (pH = 7.4): -0.16472079
• Log P: 3.4330223
• 摩尔折射率: 142.7315 cm^3
• 极化性: 55.507618 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.0
• LOG S: -3.7
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8