2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 661405
• 分子式: C22H29ClN4O5
• 平均质量: 464.94246
• 单一同位素质量: 464.18264773
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2OCOc2cc1Cl)CC(=O)N)C
• InChI: InChI=1S/C22H29ClN4O5/c1-14(2)3-6-27-21(30)26(12-19(24)28)20(29)22(27)4-7-25(8-5-22)11-15-9-17-18(10-16(15)23)32-13-31-17/h9-10,14H,3-8,11-13H2,1-2H3,(H2,24,28)
• InChIKey: FGDFZLGDMHCJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.892123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5168028
• LogD (pH = 7.4): 1.1251985
• Log P: 1.485795
• 摩尔折射率: 117.8437 cm^3
• 极化性: 46.087383 Å^3

Provided by Chembridge

• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.27