1-(3-methoxypropyl)-8-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 841661
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(SC)cc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)SC)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O3S/c1-32-17-5-14-29-24(31)28(19-21-6-3-4-13-26-21)23(30)25(29)11-15-27(16-12-25)18-20-7-9-22(33-2)10-8-20/h3-4,6-10,13H,5,11-12,14-19H2,1-2H3
• InChIKey: DNZFCLFMKBACLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[4-(methylthio)benzyl]-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): -0.5616631
• LogD (pH = 7.4): 1.2245305
• Log P: 2.206032
• 摩尔折射率: 131.5443 cm^3
• 极化性: 51.02261 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: 2.03
• LOG S: -3.84
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7