8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 829957
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(ncc(s1)CN1CCC2(OC(=O)NC2)CCC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c22-17-20-13-18(23-17)7-4-9-21(10-8-18)12-15-11-19-16(24-15)14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H,20,22)
• InChIKey: MPDJEHVSCUGCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.955895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4180351
• LogD (pH = 7.4): 1.2677509
• Log P: 2.6495671
• 摩尔折射率: 103.7092 cm^3
• 极化性: 36.92277 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3