2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 712807
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2c(c(c(cn2)C)OC)C)CC1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O2/c1-17-12-25-20(18(2)21(17)29-3)15-26-11-8-23(16-26)7-5-10-27(22(23)28)14-19-6-4-9-24-13-19/h4,6,9,12-13H,5,7-8,10-11,14-16H2,1-3H3
• InChIKey: PVSPXAUPPIRNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5805759
• LogD (pH = 7.4): 1.1639527
• Log P: 2.1063232
• 摩尔折射率: 113.5358 cm^3
• 极化性: 43.859177 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.73
• LOG S: -2.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5