5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 327887
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N2O2/c1-29-23-10-4-6-19(16-23)17-26-15-14-22-12-13-25(28)27(22)18-21-9-5-8-20-7-2-3-11-24(20)21/h2-11,16,22,26H,12-15,17-18H2,1H3
• InChIKey: IZEFZZHTTHAPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-{2-[(3-methoxybenzyl)amino]ethyl}-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5033394
• LogD (pH = 7.4): 1.5773003
• Log P: 3.680142
• 摩尔折射率: 116.5532 cm^3
• 极化性: 46.75005 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.17
• LOG S: -3.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7