8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 832265
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)CCCc1cccnc1
• InChI: InChI=1S/C27H34N4O5/c1-34-15-14-31-26(33)30(11-3-5-21-4-2-10-28-19-21)25(32)27(31)8-12-29(13-9-27)20-22-6-7-23-24(18-22)36-17-16-35-23/h2,4,6-7,10,18-19H,3,5,8-9,11-17,20H2,1H3
• InChIKey: MZQRFNHDXAWVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0400423
• LogD (pH = 7.4): 0.825197
• Log P: 1.6827456
• 摩尔折射率: 134.7556 cm^3
• 极化性: 52.310802 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.34
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8