1-[2-(dimethylamino)ethyl]-4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one

• ChemBase编号: 456916
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCN(C)C)C(c2ccccc2)CCC1
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCCC1c1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/c1-20(2)11-12-21-14-16(13-18(21)23)19(24)22-10-6-9-17(22)15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-14H2,1-2H3
• InChIKey: CVKXWMBMWQIGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-[(2-phenylpyrrolidin-1-yl)carbonyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9828652
• LogD (pH = 7.4): -0.22755115
• Log P: 0.87181044
• 摩尔折射率: 94.699 cm^3
• 极化性: 36.7504 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5