methyl 2-[8-(2,2-diphenylethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 503046
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC(c1ccccc1)c1ccccc1)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(c1ccccc1)c1ccccc1)CC(=O)OC
• InChI: InChI=1S/C27H33N3O5/c1-34-18-17-30-26(33)29(20-24(31)35-2)25(32)27(30)13-15-28(16-14-27)19-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23H,13-20H2,1-2H3
• InChIKey: UZKBDFQGWLFBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(2,2-diphenylethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(2,2-diphenylethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(2,2-diphenylethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0985503
• LogD (pH = 7.4): -0.042176116
• Log P: 2.3408978
• 摩尔折射率: 132.1618 cm^3
• 极化性: 51.420013 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.95
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8