2-(cyclopropylmethyl)-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 373153
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cc(no1)O)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CCc1onc(c1)O
• InChI: InChI=1S/C19H27N3O4/c23-16-10-15(26-20-16)4-5-17(24)21-9-1-7-19(12-21)8-6-18(25)22(13-19)11-14-2-3-14/h10,14H,1-9,11-13H2,(H,20,23)
• InChIKey: FORIDQNBMHTMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 5.9695077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81125736
• LogD (pH = 7.4): -0.39926365
• Log P: 0.93653166
• 摩尔折射率: 96.3002 cm^3
• 极化性: 36.68346 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.83
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5