3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 716105
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H32N4O3/c34-26-8-7-25(31-26)20-33(19-21-11-15-30-16-12-21)28(36)10-14-29(13-9-27(35)32-29)18-22-5-6-23-3-1-2-4-24(23)17-22/h1-6,11-12,15-17,25H,7-10,13-14,18-20H2,(H,31,34)(H,32,35)/t25-,29?/m0/s1
• InChIKey: LXCVTGVSCMAESK-GMMLNUAGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.839432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7564338
• LogD (pH = 7.4): 1.8644181
• Log P: 1.8660378
• 摩尔折射率: 137.2049 cm^3
• 极化性: 54.47383 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.14
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9