4-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 679429
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12(N(CCN(C1)Cc1ccc(cc1)OCCO)C)CCC(=O)NCC2
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H29N3O3/c1-21-10-11-22(15-19(21)7-6-18(24)20-9-8-19)14-16-2-4-17(5-3-16)25-13-12-23/h2-5,23H,6-15H2,1H3,(H,20,24)
• InChIKey: GMZXAKRZHSIGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(2-hydroxyethoxy)benzyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.552898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0602062
• LogD (pH = 7.4): -1.533364
• Log P: 0.20635016
• 摩尔折射率: 98.1204 cm^3
• 极化性: 38.365345 Å^3
• 极化表面积: 65.04 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: 2
• Log P: -0.83
• LOG S: -2.33
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5