(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 435033
• 分子式: C32H40N4O3
• 平均质量: 528.685
• 单一同位素质量: 528.31004116
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NC1CCN(CC1)CC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C32H40N4O3/c1-2-35-15-12-27(13-16-35)34-28-19-29(32(37)33-14-11-23-8-10-30-31(18-23)39-22-38-30)36(21-28)20-24-7-9-25-5-3-4-6-26(25)17-24/h3-10,17-18,27-29,34H,2,11-16,19-22H2,1H3,(H,33,37)/t28-,29+/m1/s1
• InChIKey: YZNMFAUYZBECKI-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7695646
• LogD (pH = 7.4): 0.79597855
• Log P: 3.6145728
• 摩尔折射率: 154.2249 cm^3
• 极化性: 61.87721 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: 4.26
• LOG S: -3.26
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8