4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 646670
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H28N2O4S/c21-16(15-4-10-25(23,24)11-5-15)20-9-7-18(13-20)6-1-8-19(17(18)22)12-14-2-3-14/h14-15H,1-13H2
• InChIKey: NLUUJMHHZDBEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 7-(cyclopropylmethyl)-2-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55058885
• LogD (pH = 7.4): -0.5505869
• Log P: -0.5505868
• 摩尔折射率: 94.9194 cm^3
• 极化性: 37.625057 Å^3
• 极化表面积: 74.76 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: 0
• Log P: -0.08
• LOG S: -3.13
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3