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

• ChemBase编号: 331376
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)Cc1ccncc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccncc1)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H29N3O4/c1-33-26(32)24-17-25(31)30(34-19-21-6-7-22-4-2-3-5-23(22)16-21)27(24)10-14-29(15-11-27)18-20-8-12-28-13-9-20/h2-9,12-13,16,24H,10-11,14-15,17-19H2,1H3
• InChIKey: SNYOXNAJJZNELY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08091417
• LogD (pH = 7.4): 1.8397892
• Log P: 2.4910412
• 摩尔折射率: 128.219 cm^3
• 极化性: 51.351677 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.55
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7