3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(1-propylpiperidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 329320
• 分子式: C28H42N4O2
• 平均质量: 466.65868
• 单一同位素质量: 466.3307766
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(CC1)CCC)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H42N4O2/c1-4-13-29-14-9-24(10-15-29)30-16-11-28(12-17-30)26(33)32(27(34)31(28)20-21(2)3)25-18-22-7-5-6-8-23(22)19-25/h5-8,21,24-25H,4,9-20H2,1-3H3
• InChIKey: SAXOFDPCSIXFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(1-propylpiperidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(1-propylpiperidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-(1-propyl-4-piperidinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8925431
• LogD (pH = 7.4): 0.65217257
• Log P: 3.5153146
• 摩尔折射率: 137.1457 cm^3
• 极化性: 53.3987 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.43
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3