(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 453244
• 分子式: C31H42N4O3
• 平均质量: 518.69018
• 单一同位素质量: 518.32569122
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NC1CCN(CC1)CCC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H42N4O3/c1-2-13-34-14-10-25(11-15-34)33-26-19-28(35(20-26)27-17-23-5-3-4-6-24(23)18-27)31(36)32-12-9-22-7-8-29-30(16-22)38-21-37-29/h3-8,16,25-28,33H,2,9-15,17-21H2,1H3,(H,32,36)/t26-,28+/m1/s1
• InChIKey: QMNNZPNNGQVKEW-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.3404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2421494
• LogD (pH = 7.4): 0.41622937
• Log P: 3.5359352
• 摩尔折射率: 150.0335 cm^3
• 极化性: 58.98439 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.76
• LOG S: -3.74
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7