1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 591040
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C12(N(CCN(C1)CCC(=O)N1CCCC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCC(=O)N1CCCC1)CCN2C
• InChI: InChI=1S/C20H34N4O2/c1-3-10-23-14-9-20(8-6-18(23)25)17-22(16-15-21(20)2)13-7-19(26)24-11-4-5-12-24/h3H,1,4-17H2,2H3
• InChIKey: QVOPRSLPHDRTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-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): -3.2368503
• LogD (pH = 7.4): -1.7235197
• Log P: 0.045779243
• 摩尔折射率: 104.7523 cm^3
• 极化性: 40.60783 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.55
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5