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

• ChemBase编号: 366149
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)Cc1ccccc1)CC(=O)OC
• Canonical SMILES: CCC(N1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CC(=O)OC)C
• InChI: InChI=1S/C21H29N3O4/c1-4-16(2)22-12-10-21(11-13-22)19(26)23(15-18(25)28-3)20(27)24(21)14-17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: KZNSOFXVCHOXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4778314
• LogD (pH = 7.4): -0.16085139
• Log P: 1.8963408
• 摩尔折射率: 105.4881 cm^3
• 极化性: 41.21812 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.56
• LOG S: -2.39
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5