8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 317466
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)CCCc1cccnc1)C
• InChI: InChI=1S/C28H36N4O3/c1-21(2)19-32-27(34)31(13-4-6-22-5-3-12-29-18-22)26(33)28(32)10-14-30(15-11-28)20-23-7-8-25-24(17-23)9-16-35-25/h3,5,7-8,12,17-18,21H,4,6,9-11,13-16,19-20H2,1-2H3
• InChIKey: XPMKSUXWIHAXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-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-benzofuran-5-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-benzofuran-5-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3524052
• LogD (pH = 7.4): 2.1897166
• Log P: 3.3431091
• 摩尔折射率: 136.2717 cm^3
• 极化性: 52.680794 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7