1-(adamantan-2-ylmethyl)-5-[2-(ethylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 629635
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(CC2C3CC4CC2CC(C3)C4)C(=O)CCC1CCNCC
• Canonical SMILES: CCNCCC1CCC(=O)N1CC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C19H32N2O/c1-2-20-6-5-17-3-4-19(22)21(17)12-18-15-8-13-7-14(10-15)11-16(18)9-13/h13-18,20H,2-12H2,1H3
• InChIKey: GFMGSBRFSUQONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-ylmethyl)-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-(adamantan-2-ylmethyl)-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• 别名: 1-(2-adamantylmethyl)-5-[2-(ethylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1400784
• LogD (pH = 7.4): -0.67309546
• Log P: 2.091106
• 摩尔折射率: 89.4982 cm^3
• 极化性: 35.54696 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4