1,9-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 628321
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-19-11-8-18(7-5-15(19)23)14-22(13-12-20(18)2)17(25)6-10-21-9-3-4-16(21)24/h3-14H2,1-2H3
• InChIKey: ANAUSJDCMJPQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9419072
• LogD (pH = 7.4): -2.2048607
• Log P: -1.6373707
• 摩尔折射率: 95.2151 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: -0.33
• LOG S: -2.78
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3