1-(2-methoxyethyl)-3-(propan-2-yl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 623829
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C(C)C
• InChI: InChI=1S/C17H29N3O3S/c1-13(2)20-15(21)17(19(16(20)22)9-10-23-3)5-7-18(8-6-17)14-4-11-24-12-14/h13-14H,4-12H2,1-3H3
• InChIKey: INFDUCHSVNYZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(propan-2-yl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-methoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6143818
• LogD (pH = 7.4): -1.0497009
• Log P: 0.61528546
• 摩尔折射率: 96.283 cm^3
• 极化性: 37.579582 Å^3
• 极化表面积: 53.09 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: 0.47
• LOG S: -2.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3