2-{9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 479259
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cn1)C)OC)C)CC2)CC(=O)N
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C20H30N4O3/c1-14-10-22-16(15(2)19(14)27-3)11-23-8-6-20(7-9-23)5-4-18(26)24(13-20)12-17(21)25/h10H,4-9,11-13H2,1-3H3,(H2,21,25)
• InChIKey: SKAWLTBKQCRWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-{9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.062017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8620974
• LogD (pH = 7.4): -0.26744956
• Log P: 0.2031976
• 摩尔折射率: 103.5361 cm^3
• 极化性: 40.07556 Å^3
• 极化表面积: 88.76 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.36
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5