1-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 321889
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C21H32N4O2S/c1-16(2)13-25-20(27)24(14-18-7-5-6-10-22-18)19(26)21(25)8-11-23(12-9-21)17(3)15-28-4/h5-7,10,16-17H,8-9,11-15H2,1-4H3
• InChIKey: IYBDKLXRTGEQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[1-methyl-2-(methylthio)ethyl]-3-(2-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): -0.9901398
• LogD (pH = 7.4): 0.5474836
• Log P: 2.2936049
• 摩尔折射率: 113.5528 cm^3
• 极化性: 44.44039 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.16
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5