1-methyl-9-[3-(pyridin-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 697203
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)CCc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-20-12-9-19-16(23)17(20)6-10-21(11-7-17)15(22)5-4-14-3-2-8-18-13-14/h2-3,8,13H,4-7,9-12H2,1H3,(H,19,23)
• InChIKey: OMDGKZQCLUWAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[3-(pyridin-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[3-(pyridin-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(3-pyridin-3-ylpropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.00253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9096419
• LogD (pH = 7.4): -0.6331559
• Log P: -0.543555
• 摩尔折射率: 87.7507 cm^3
• 极化性: 34.0207 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: -0.45
• LOG S: -1.13
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3