2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 580922
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc2c(c1)OCCO2)Cc1cccnc1
• InChI: InChI=1S/C23H27N3O3/c27-22-23(6-2-9-26(22)16-19-3-1-8-24-14-19)7-10-25(17-23)15-18-4-5-20-21(13-18)29-12-11-28-20/h1,3-5,8,13-14H,2,6-7,9-12,15-17H2
• InChIKey: VAKUEHXGICKFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): -1.401568
• LogD (pH = 7.4): 0.23505127
• Log P: 1.8864849
• 摩尔折射率: 110.6267 cm^3
• 极化性: 43.017708 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.13
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4