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

• ChemBase编号: 611493
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O4/c1-2-30-25(32)29(12-4-6-20-5-3-11-27-18-20)24(31)26(30)9-13-28(14-10-26)19-21-7-8-22-23(17-21)34-16-15-33-22/h3,5,7-8,11,17-18H,2,4,6,9-10,12-16,19H2,1H3
• InChIKey: SKYOZRPLWWLJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-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-ethyl-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-ethyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.89

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6362599
• LogD (pH = 7.4): 1.2289793
• Log P: 2.086529
• 摩尔折射率: 128.4607 cm^3
• 极化性: 49.764 Å^3
• 极化表面积: 75.21 Å^2