3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 322591
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N[C@@H]2C(=O)NCCCC2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N[C@H]2CCCCNC2=O)CCC(=O)N1
• InChI: InChI=1S/C25H31N3O4/c1-32-21-10-9-17(18-6-2-3-7-19(18)21)16-25(14-12-23(30)28-25)13-11-22(29)27-20-8-4-5-15-26-24(20)31/h2-3,6-7,9-10,20H,4-5,8,11-16H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t20-,25?/m0/s1
• InChIKey: QECPEPWPAMNIJF-JINQPTGOSA-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-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.702615
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.626296
• LogD (pH = 7.4): 1.6262943
• Log P: 1.6262962
• 摩尔折射率: 121.0474 cm^3
• 极化性: 48.29599 Å^3
• 极化表面积: 96.53 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: 2.25
• LOG S: -1.88
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6