2-methyl-N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}propanamide

• ChemBase编号: 335512
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)C(C)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O3/c1-16(2)20(28)23-12-19(27)24-10-4-7-21(14-24)8-6-18(26)25(15-21)13-17-5-3-9-22-11-17/h3,5,9,11,16H,4,6-8,10,12-15H2,1-2H3,(H,23,28)
• InChIKey: SGKJQWMMOZXSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}propanamide
• 别名: 2-methyl-N-{2-oxo-2-[9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.934554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030279713
• LogD (pH = 7.4): 0.101543404
• Log P: 0.10255418
• 摩尔折射率: 105.728 cm^3
• 极化性: 41.07999 Å^3
• 极化表面积: 82.61 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: 0.35
• LOG S: -2.33
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5