4-(2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 818775
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H27N3O2/c1-22-11-12-23(14-20(22)8-7-18(24)21-10-9-20)19(25)17-6-5-15-3-2-4-16(15)13-17/h5-6,13H,2-4,7-12,14H2,1H3,(H,21,24)
• InChIKey: PXBYIUNNCUXXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2,3-dihydro-1H-inden-5-ylcarbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.392458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9380579
• LogD (pH = 7.4): 0.80946714
• Log P: 1.4184047
• 摩尔折射率: 98.5752 cm^3
• 极化性: 37.49336 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1