methyl N-(2-{2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)carbamate

• ChemBase编号: 491650
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CNC(=O)OC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O5/c1-27-16-5-3-4-15(10-16)13-23-14-20(11-17(23)24)6-8-22(9-7-20)18(25)12-21-19(26)28-2/h3-5,10H,6-9,11-14H2,1-2H3,(H,21,26)
• InChIKey: JWZIHCRPVGQFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(2-{2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)carbamate
• IUPAC传统名: methyl N-(2-{2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)carbamate
• 别名: methyl {2-[2-(3-methoxybenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.513659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.062151946
• LogD (pH = 7.4): -0.06215207
• Log P: -0.06215177
• 摩尔折射率: 102.3233 cm^3
• 极化性: 39.707394 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.96
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6