3-(2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 723679
• 分子式: C16H25N5O5
• 平均质量: 367.4002
• 单一同位素质量: 367.18556893
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(OC(=O)N(C2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C16H25N5O5/c1-18(2)7-8-20-11-16(26-15(20)25)3-5-19(6-4-16)13(23)10-21-12(22)9-17-14(21)24/h3-11H2,1-2H3,(H,17,24)
• InChIKey: YVIXMQUTEXZHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.994394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.316131
• LogD (pH = 7.4): -3.56031
• Log P: -2.4642718
• 摩尔折射率: 90.9286 cm^3
• 极化性: 35.24797 Å^3
• 极化表面积: 102.5 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: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.13
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5