methyl 8-(9H-fluoren-2-ylmethyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 599886
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)OC
• InChI: InChI=1S/C25H28N2O4/c1-30-24(29)22-15-23(28)27(31-2)25(22)9-11-26(12-10-25)16-17-7-8-21-19(13-17)14-18-5-3-4-6-20(18)21/h3-8,13,22H,9-12,14-16H2,1-2H3
• InChIKey: AQIQDUJMYFCKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(9H-fluoren-2-ylmethyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(9H-fluoren-2-ylmethyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(9H-fluoren-2-ylmethyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 17.680752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18180466
• LogD (pH = 7.4): 1.5528381
• Log P: 2.7605371
• 摩尔折射率: 118.1285 cm^3
• 极化性: 47.134235 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -6.04
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5