4-[1-(methoxymethyl)cyclobutanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 634173
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)C2(COC)CCC2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H29N3O3/c1-19-10-11-20(15(22)16(13-23-2)5-3-6-16)12-17(19)7-4-14(21)18-9-8-17/h3-13H2,1-2H3,(H,18,21)
• InChIKey: RVOGYJFUMPXHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(methoxymethyl)cyclobutanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[1-(methoxymethyl)cyclobutanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.559928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6177325
• LogD (pH = 7.4): -0.8780127
• Log P: -0.3007208
• 摩尔折射率: 88.0506 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3