1-[2-(dimethylamino)ethyl]-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 464294
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C(CC)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O4/c1-5-19-10-6-7-12-26(19)21(28)16-24(18-9-8-11-20(15-18)31-4)17-22(29)27(23(24)30)14-13-25(2)3/h8-9,11,15,19H,5-7,10,12-14,16-17H2,1-4H3
• InChIKey: IDMZEWOHUVHOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.59387
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0171922
• LogD (pH = 7.4): 0.7296642
• Log P: 1.8781823
• 摩尔折射率: 119.7977 cm^3
• 极化性: 46.71547 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.9
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5