1-methyl-4-[3-(pyridin-2-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 711303
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CCc2ncccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C18H26N4O2/c1-21-12-13-22(14-18(21)8-7-16(23)20-11-9-18)17(24)6-5-15-4-2-3-10-19-15/h2-4,10H,5-9,11-14H2,1H3,(H,20,23)
• InChIKey: SLLIOZAUOLEJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(pyridin-2-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[3-(pyridin-2-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[3-(2-pyridinyl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.429125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0253673
• LogD (pH = 7.4): -1.2152439
• Log P: -0.50830334
• 摩尔折射率: 91.7657 cm^3
• 极化性: 35.85982 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 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: -1.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3