7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 450057
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(Cc2ccncc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O3/c1-28-20-6-3-5-19(21(20)29-2)16-26-13-4-9-23(22(26)27)10-14-25(17-23)15-18-7-11-24-12-8-18/h3,5-8,11-12H,4,9-10,13-17H2,1-2H3
• InChIKey: JHIVBUADAVVAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(4-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): -1.2387873
• LogD (pH = 7.4): 0.24627881
• Log P: 2.0580099
• 摩尔折射率: 112.5957 cm^3
• 极化性: 43.74606 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 1.75
• LOG S: -2.04
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4