1-[1-methyl-4-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one

• ChemBase编号: 736499
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C12(N(CCN(C1)Cc1ccncc1)C)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)Cc1ccncc1)COc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-25-15-16-26(17-20-7-11-24-12-8-20)19-23(25)9-13-27(14-10-23)22(28)18-29-21-5-3-2-4-6-21/h2-8,11-12H,9-10,13-19H2,1H3
• InChIKey: OMTDORJQUBOUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-4-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[1-methyl-4-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
• 别名: 1-methyl-9-(phenoxyacetyl)-4-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Log P: 1.2384624
• 摩尔折射率: 114.0679 cm^3
• 极化性: 44.603416 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.585442
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7450469
• LogD (pH = 7.4): -0.008261005

Provided by Chembridge

• Log P: 1.13
• LOG S: -1.74
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0