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

• ChemBase编号: 501010
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cc2c([nH]1)cccc2)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H31N3O4/c1-36-29(35)26-18-28(34)33(37-20-21-10-11-22-6-2-3-7-23(22)16-21)30(26)12-14-32(15-13-30)19-25-17-24-8-4-5-9-27(24)31-25/h2-11,16-17,26,31H,12-15,18-20H2,1H3
• InChIKey: IOZKLVIZBVJRJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2025607
• LogD (pH = 7.4): 2.9722686
• Log P: 3.7274766
• 摩尔折射率: 141.3399 cm^3
• 极化性: 57.485584 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -7.44
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 7