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

• ChemBase编号: 428569
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CN2CC3(N(CC2)C)CCC(=O)NCC3)c2c(OCC1)cccc2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C20H28N4O3/c1-22-10-11-23(15-20(22)7-6-18(25)21-9-8-20)14-19(26)24-12-13-27-17-5-3-2-4-16(17)24/h2-5H,6-15H2,1H3,(H,21,25)
• InChIKey: IZCREQFXZNPQCZ-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-methyl-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-methyl-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-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.320938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1560085
• LogD (pH = 7.4): -1.4185042
• Log P: -0.22319461
• 摩尔折射率: 102.7243 cm^3
• 极化性: 40.0679 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.65
• LOG S: -2.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2