3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide

• ChemBase编号: 381640
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N[C@@H]2CC[C@H](CC2)O)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N[C@@H]2CC[C@H](CC2)O)CCC(=O)N1
• InChI: InChI=1S/C25H32N2O4/c1-31-22-11-6-17(20-4-2-3-5-21(20)22)16-25(15-13-24(30)27-25)14-12-23(29)26-18-7-9-19(28)10-8-18/h2-6,11,18-19,28H,7-10,12-16H2,1H3,(H,26,29)(H,27,30)/t18-,19-,25?
• InChIKey: HYEGSGTVQLEYRG-DFPMAXHOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• 别名: N-(trans-4-hydroxycyclohexyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.290706
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0818086
• LogD (pH = 7.4): 2.081809
• Log P: 2.081809
• 摩尔折射率: 119.0403 cm^3
• 极化性: 47.70846 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.03
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6