propyl 4-oxo-2-[(phenylsulfanyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase编号: 604020
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C12(N=C(NC1=O)CSc1ccccc1)CCN(C(=O)OCCC)CC2
• Canonical SMILES: CCCOC(=O)N1CCC2(CC1)N=C(NC2=O)CSc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-2-12-24-17(23)21-10-8-18(9-11-21)16(22)19-15(20-18)13-25-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,19,20,22)
• InChIKey: LCXVBFLNKJRAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-oxo-2-[(phenylsulfanyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• IUPAC传统名: propyl 4-oxo-2-[(phenylsulfanyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• 别名: propyl 4-oxo-2-[(phenylthio)methyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

理论计算性质

JChem

• Acid pKa: 13.112119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8630593
• LogD (pH = 7.4): 1.8678516
• Log P: 1.8679137
• 摩尔折射率: 97.4902 cm^3
• 极化性: 37.87126 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6