4-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 773982
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CN2CC3(N(CC2)C)CCN(C(=O)CC3)C)c2c(OCC1)cccc2
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C21H30N4O3/c1-22-10-9-21(8-7-19(22)26)16-24(12-11-23(21)2)15-20(27)25-13-14-28-18-6-4-3-5-17(18)25/h3-6H,7-16H2,1-2H3
• InChIKey: XEFWFXVAVGXUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 17.485905
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7997372
• LogD (pH = 7.4): -1.0356914
• Log P: 4.81457E-4
• 摩尔折射率: 107.621 cm^3
• 极化性: 41.906612 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.47
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2