2-(cyclopropylmethyl)-8-(4,6-dihydroxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 469123
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C19H25N3O4/c23-15-8-16(24)20-9-14(15)18(26)21-7-1-5-19(11-21)6-4-17(25)22(12-19)10-13-2-3-13/h8-9,13H,1-7,10-12H2,(H2,20,23,24)
• InChIKey: YHCSASRXHQTLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(4,6-dihydroxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4,6-dihydroxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(4,6-dihydroxy-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.805182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.511707
• LogD (pH = 7.4): 1.4955386
• Log P: 1.5119208
• 摩尔折射率: 95.9983 cm^3
• 极化性: 36.50332 Å^3
• 极化表面积: 93.97 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: 5
• 质子供体: 2
• Log P: -1.77
• LOG S: -1.62
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3