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

• ChemBase编号: 602335
• 分子式: C29H39ClN4O3
• 平均质量: 527.09796
• 单一同位素质量: 526.27106881
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC1CCN(CC1)CCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H39ClN4O3/c1-2-12-33-13-9-24(10-14-33)32-25-17-26(34(19-25)18-22-4-3-5-23(30)15-22)29(35)31-11-8-21-6-7-27-28(16-21)37-20-36-27/h3-7,15-16,24-26,32H,2,8-14,17-20H2,1H3,(H,31,35)/t25-,26-/m0/s1
• InChIKey: ZZUQUIUCBZHFDF-UIOOFZCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6854732
• LogD (pH = 7.4): 0.7793313
• Log P: 3.751663
• 摩尔折射率: 147.1035 cm^3
• 极化性: 58.03965 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: 4.33
• LOG S: -3.38
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8