1-methyl-4-[(3-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 464891
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12(N(CCN(C1)Cc1cc(Oc3ccccc3)ccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-14-15-26(18-23(25)11-10-22(27)24-13-12-23)17-19-6-5-9-21(16-19)28-20-7-3-2-4-8-20/h2-9,16H,10-15,17-18H2,1H3,(H,24,27)
• InChIKey: WTYQEAJHPWXOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(3-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(3-phenoxybenzyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.491929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6892181
• LogD (pH = 7.4): 0.8644452
• Log P: 2.5544107
• 摩尔折射率: 111.6057 cm^3
• 极化性: 43.72689 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4