1-(2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 355305
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CN2CC(=O)NC2=O)CCC1=O)C
• InChI: InChI=1S/C18H29N5O4/c1-20(2)8-9-22-13-18(6-4-15(22)25)5-3-7-21(12-18)16(26)11-23-10-14(24)19-17(23)27/h3-13H2,1-2H3,(H,19,24,27)
• InChIKey: VBEBAWOTFFLNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1-(2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.647276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.903659
• LogD (pH = 7.4): -3.1508741
• Log P: -2.2526999
• 摩尔折射率: 98.6702 cm^3
• 极化性: 38.156013 Å^3
• 极化表面积: 93.27 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.4
• 极化表面积: 93.27 Å^2
• 可自由旋转的化学键: 5