methyl 1-(benzyloxy)-2-oxo-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 393011
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1scc(n1)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H29N3O4S/c1-33-26(32)22-16-25(31)30(34-18-20-8-4-2-5-9-20)27(22)12-14-29(15-13-27)17-24-28-23(19-35-24)21-10-6-3-7-11-21/h2-11,19,22H,12-18H2,1H3
• InChIKey: RYPFXCYQFLCHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-2-oxo-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-2-oxo-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-2-oxo-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6097468
• LogD (pH = 7.4): 3.193713
• Log P: 3.4842718
• 摩尔折射率: 133.2253 cm^3
• 极化性: 53.472168 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -6.46
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8