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

• ChemBase编号: 699153
• 分子式: C29H46N4O3
• 平均质量: 498.70054
• 单一同位素质量: 498.35699135
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCC1CCCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCC1CCCCC1
• InChI: InChI=1S/C29H46N4O3/c1-2-14-32-15-11-25(12-16-32)33-20-24(31-19-23-6-4-3-5-7-23)18-26(33)29(34)30-13-10-22-8-9-27-28(17-22)36-21-35-27/h8-9,17,23-26,31H,2-7,10-16,18-21H2,1H3,(H,30,34)/t24-,26-/m0/s1
• InChIKey: HFIBOVAXRLIVHV-AHWVRZQESA-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-[(cyclohexylmethyl)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-[(cyclohexylmethyl)amino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(cyclohexylmethyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.398621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0942
• LogD (pH = 7.4): -1.327341
• Log P: 3.5374286
• 摩尔折射率: 143.4311 cm^3
• 极化性: 56.909294 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.51
• LOG S: -3.29
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8