1-{5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 540934
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC3([C@H](C[C@H]3O)O)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C19H25N3O4/c1-12-2-3-13(10-14(12)22-9-6-20-18(22)26)17(25)21-7-4-19(5-8-21)15(23)11-16(19)24/h2-3,10,15-16,23-24H,4-9,11H2,1H3,(H,20,26)/t15-,16+
• InChIKey: DTCWIEQWEYJHNS-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.355299
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5110995
• LogD (pH = 7.4): -0.5110994
• Log P: -0.5110994
• 摩尔折射率: 96.5062 cm^3
• 极化性: 36.624283 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.45
• LOG S: -1.89
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 2