1-methyl-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 621343
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C12(N(CCN(C1)Cc1ccc(OCc3ncccc3)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c1-26-14-15-27(18-23(26)10-9-22(28)25-13-11-23)16-19-5-7-21(8-6-19)29-17-20-4-2-3-12-24-20/h2-8,12H,9-11,13-18H2,1H3,(H,25,28)
• InChIKey: NPYHHBNAPSWOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[4-(pyridin-2-ylmethoxy)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.695053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.789236
• LogD (pH = 7.4): -0.25409284
• Log P: 1.4847248
• 摩尔折射率: 113.7616 cm^3
• 极化性: 44.598232 Å^3
• 极化表面积: 57.7 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: 0.3
• LOG S: -2.34
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5