8-(3-hydroxypropanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 637135
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCO)CCC2)Cc1ccncc1
• Canonical SMILES: OCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C18H25N3O3/c22-11-5-17(24)20-10-1-6-18(13-20)7-2-16(23)21(14-18)12-15-3-8-19-9-4-15/h3-4,8-9,22H,1-2,5-7,10-14H2
• InChIKey: MEHPFURSVAZBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypropanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-hydroxypropanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-hydroxypropanoyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.771118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.725524
• LogD (pH = 7.4): -0.61753964
• Log P: -0.61592
• 摩尔折射率: 90.1247 cm^3
• 极化性: 34.96682 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -1.27
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4