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

• ChemBase编号: 502648
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)CC1CC1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)CC1CC1)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H30N2O4/c1-30-24(29)22-15-23(28)27(25(22)10-12-26(13-11-25)16-18-6-7-18)31-17-19-8-9-20-4-2-3-5-21(20)14-19/h2-5,8-9,14,18,22H,6-7,10-13,15-17H2,1H3
• InChIKey: ASKRKNDQJVVFKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42775163
• LogD (pH = 7.4): 1.1732638
• Log P: 2.7648177
• 摩尔折射率: 117.7053 cm^3
• 极化性: 47.453964 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.857113

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.4
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7