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

• ChemBase编号: 346017
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)Cc1cccnc1)C
• InChI: InChI=1S/C27H34N4O2/c1-20(2)9-13-31-26(33)30(19-21-6-5-12-28-18-21)25(32)27(31)10-14-29(15-11-27)24-16-22-7-3-4-8-23(22)17-24/h3-8,12,18,20,24H,9-11,13-17,19H2,1-2H3
• InChIKey: VGPJHKVXOHZEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-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): 0.07126374
• LogD (pH = 7.4): 1.5420436
• Log P: 3.4825935
• 摩尔折射率: 129.5557 cm^3
• 极化性: 50.08751 Å^3
• 极化表面积: 56.75 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: 3.02
• LOG S: -5.23
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5