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

• ChemBase编号: 522331
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H31N3O4/c1-2-29-26(32)30(22-16-20-5-3-4-6-21(20)17-22)25(31)27(29)9-11-28(12-10-27)18-19-7-8-23-24(15-19)34-14-13-33-23/h3-8,15,22H,2,9-14,16-18H2,1H3
• InChIKey: KCDAEGIYFFEZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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): 0.3289548
• LogD (pH = 7.4): 2.10307
• Log P: 2.9592884
• 摩尔折射率: 128.9964 cm^3
• 极化性: 49.924965 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.8
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3