2-methyl-N-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}propanamide

• ChemBase编号: 495815
• 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)CCN(C(=O)CNC(=O)C(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O3/c1-16(2)20(28)23-13-19(27)24-11-7-21(8-12-24)6-3-18(26)25(15-21)14-17-4-9-22-10-5-17/h4-5,9-10,16H,3,6-8,11-15H2,1-2H3,(H,23,28)
• InChIKey: KNVIKOAQZYKSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}propanamide
• 别名: 2-methyl-N-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.082193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16295719
• LogD (pH = 7.4): -0.054973688
• Log P: -0.05335328
• 摩尔折射率: 105.882 cm^3
• 极化性: 41.07974 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: 0.22
• LOG S: -2.22
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5