3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide

• ChemBase编号: 822588
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C12(C(C1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)CCCCC2
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCC2CC32CCCCC3)CCC(=O)N1
• InChI: InChI=1S/C24H34N2O3/c1-29-20-7-5-18(6-8-20)15-24(14-10-22(28)26-24)13-9-21(27)25-17-19-16-23(19)11-3-2-4-12-23/h5-8,19H,2-4,9-17H2,1H3,(H,25,27)(H,26,28)
• InChIKey: PZKLKZMTISQXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(spiro[2.5]oct-1-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.191003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9174035
• LogD (pH = 7.4): 2.9174037
• Log P: 2.917404
• 摩尔折射率: 112.8729 cm^3
• 极化性: 44.381287 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.57
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7