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

• ChemBase编号: 511662
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)Cc1ccc(cc1)OCCO)C)CCN(C(=O)CC2)CC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C21H33N3O3/c1-3-24-11-10-21(9-8-20(24)26)17-23(13-12-22(21)2)16-18-4-6-19(7-5-18)27-15-14-25/h4-7,25H,3,8-17H2,1-2H3
• InChIKey: XXBBSDMBZWPUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-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: 15.102174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3678117
• LogD (pH = 7.4): -0.731948
• Log P: 0.7868342
• 摩尔折射率: 107.7657 cm^3
• 极化性: 42.047237 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.58
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6