methyl 8-[3-(methylsulfanyl)propyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 669980
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)CCCSC
• Canonical SMILES: CSCCCN1CCC2(CC1)C(CC(=O)N2OCc1ccc2c(c1)cccc2)C(=O)OC
• InChI: InChI=1S/C25H32N2O4S/c1-30-24(29)22-17-23(28)27(25(22)10-13-26(14-11-25)12-5-15-32-2)31-18-19-8-9-20-6-3-4-7-21(20)16-19/h3-4,6-9,16,22H,5,10-15,17-18H2,1-2H3
• InChIKey: MWLUQYWCFIUODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[3-(methylsulfanyl)propyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[3-(methylsulfanyl)propyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[3-(methylthio)propyl]-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18030019
• LogD (pH = 7.4): 1.4375662
• Log P: 2.9924767
• 摩尔折射率: 127.6006 cm^3
• 极化性: 51.243496 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9