3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(furan-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 380261
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccco1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-2-25-22(28)26(19-14-17-6-3-4-7-18(17)15-19)21(27)23(25)9-11-24(12-10-23)16-20-8-5-13-29-20/h3-8,13,19H,2,9-12,14-16H2,1H3
• InChIKey: YPOQHSSHVKLNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(furan-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(furan-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(2-furylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16211261
• LogD (pH = 7.4): 1.6116781
• Log P: 2.5064025
• 摩尔折射率: 110.4299 cm^3
• 极化性: 42.482414 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.06
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3