2-{1-ethyl-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 329870
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)CC(=O)N
• InChI: InChI=1S/C22H31N5O3/c1-3-27-21(30)26(15-19(23)28)20(29)22(27)8-11-25(12-9-22)14-16-6-7-18-17(13-16)5-4-10-24(18)2/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(H2,23,28)
• InChIKey: VHECUGSZSKAZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-{1-ethyl-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.824455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5494642
• LogD (pH = 7.4): -0.8749753
• Log P: 0.59690773
• 摩尔折射率: 115.9376 cm^3
• 极化性: 43.840164 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.82
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 4