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

• ChemBase编号: 429326
• 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)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C32H40N4O3/c1-2-35-16-13-26(14-17-35)34-27-19-29(32(37)33-15-12-23-10-11-30-31(18-23)39-22-38-30)36(21-27)20-25-8-5-7-24-6-3-4-9-28(24)25/h3-11,18,26-27,29,34H,2,12-17,19-22H2,1H3,(H,33,37)/t27-,29+/m1/s1
• InChIKey: OMDJAJTZWXIFCI-PXJZQJOASA-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-1-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-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(1-ethyl-4-piperidinyl)amino]-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.398442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9430434
• LogD (pH = 7.4): 0.72403
• Log P: 3.6145728
• 摩尔折射率: 154.2249 cm^3
• 极化性: 61.87797 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: -3.37
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8