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

• ChemBase编号: 568852
• 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)Cc1ncccc1
• Canonical SMILES: OCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N3O3/c22-11-6-17(24)20-10-3-7-18(13-20)8-5-16(23)21(14-18)12-15-4-1-2-9-19-15/h1-2,4,9,22H,3,5-8,10-14H2
• InChIKey: TUVLHTSWWJDLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypropanoyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-hydroxypropanoyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-hydroxypropanoyl)-2-(2-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): -0.55213463
• LogD (pH = 7.4): -0.53467566
• Log P: -0.53444815
• 摩尔折射率: 89.6025 cm^3
• 极化性: 34.967903 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