methyl 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

• ChemBase编号: 542305
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(=O)CCC(=O)OC)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C20H34N2O3/c1-25-19(24)9-8-18(23)22-13-11-20(16-22)10-5-12-21(15-20)14-17-6-3-2-4-7-17/h17H,2-16H2,1H3
• InChIKey: UBVRDMXDDGZIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• 别名: methyl 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4177351
• LogD (pH = 7.4): -0.58164966
• Log P: 2.0498862
• 摩尔折射率: 98.4483 cm^3
• 极化性: 38.8818 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.32
• LOG S: -2.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5