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

• ChemBase编号: 822315
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CSC)C)Cc1ccccn1
• InChI: InChI=1S/C21H32N4O3S/c1-17(16-29-3)23-12-8-21(9-13-23)19(26)24(15-18-7-4-5-10-22-18)20(27)25(21)11-6-14-28-2/h4-5,7,10,17H,6,8-9,11-16H2,1-3H3
• InChIKey: GVCUDBHICLRAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-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-(3-methoxypropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2214587
• LogD (pH = 7.4): -0.68383545
• Log P: 1.0622859
• 摩尔折射率: 115.7175 cm^3
• 极化性: 45.14402 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.6
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7