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

• ChemBase编号: 514877
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1ccccn1
• InChI: InChI=1S/C21H30N4O3S/c1-28-13-4-10-25-20(27)24(15-17-5-2-3-9-22-17)19(26)21(25)7-11-23(12-8-21)18-6-14-29-16-18/h2-3,5,9,18H,4,6-8,10-16H2,1H3
• InChIKey: RURNEBWKCVHEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-8-(tetrahydro-3-thienyl)-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): -2.7566173
• LogD (pH = 7.4): -1.1750721
• Log P: 0.49013478
• 摩尔折射率: 113.9145 cm^3
• 极化性: 44.422493 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.003
• LOG S: -2.84
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6