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

• ChemBase编号: 453498
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)CCCc1cccnc1)C
• InChI: InChI=1S/C28H36N4O4/c1-21(2)19-32-27(34)31(12-4-6-22-5-3-11-29-18-22)26(33)28(32)9-13-30(14-10-28)20-23-7-8-24-25(17-23)36-16-15-35-24/h3,5,7-8,11,17-18,21H,4,6,9-10,12-16,19-20H2,1-2H3
• InChIKey: QHJDDPVOJLFXEF-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-methylpropyl)-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-methylpropyl)-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-isobutyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25123554
• LogD (pH = 7.4): 2.1164749
• Log P: 2.9740243
• 摩尔折射率: 137.4563 cm^3
• 极化性: 53.44216 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.39
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7