9-ethyl-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 569195
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-3-20-10-8-18(7-6-16(20)24)14-22(12-11-19(18)2)17(25)13-21-9-4-5-15(21)23/h3-14H2,1-2H3
• InChIKey: CCZUFTNSFXGQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(2-oxo-1-pyrrolidinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 19.44793
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7242374
• LogD (pH = 7.4): -2.0115957
• Log P: -1.5175755
• 摩尔折射率: 95.2643 cm^3
• 极化性: 36.884388 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.09
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3