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

• ChemBase编号: 847102
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H30N4O2S/c1-17(2)15-27-23(30)28(20-13-18-5-3-4-6-19(18)14-20)22(29)24(27)7-10-26(11-8-24)16-21-25-9-12-31-21/h3-6,9,12,17,20H,7-8,10-11,13-16H2,1-2H3
• InChIKey: OYYUIDZLRFTXLZ-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-(1,3-thiazol-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-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-(1,3-thiazol-2-ylmethyl)-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): 1.3908458
• LogD (pH = 7.4): 2.8638597
• Log P: 3.0656104
• 摩尔折射率: 121.57 cm^3
• 极化性: 47.08172 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.55
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4