2-(cyclopropylmethyl)-8-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 673725
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H27N3O4/c1-13-15(10-23)17(20-26-13)18(25)21-8-2-6-19(11-21)7-5-16(24)22(12-19)9-14-3-4-14/h14,23H,2-12H2,1H3
• InChIKey: VHWGCELDHUXFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-{[4-(hydroxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.636723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2748731
• LogD (pH = 7.4): 0.27487335
• Log P: 0.27487358
• 摩尔折射率: 96.9155 cm^3
• 极化性: 36.422398 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.12
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4