1-tert-butyl-4-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 747035
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCN(CC2)CCn2cccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)23-15-16(14-17(23)24)18(25)22-12-10-21(11-13-22)9-8-20-6-4-5-7-20/h4-7,16H,8-15H2,1-3H3
• InChIKey: SJBKXWKOGPRTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0765121
• LogD (pH = 7.4): 0.43883368
• Log P: 0.66948855
• 摩尔折射率: 98.4563 cm^3
• 极化性: 38.068275 Å^3
• 极化表面积: 48.79 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: 1.22
• LOG S: -2.77
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5