methyl 2-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 446676
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(nc(oc1)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H27N3O4/c1-25-18(24)15-11-26-16(20-15)10-21-8-2-6-19(12-21)7-5-17(23)22(13-19)9-14-3-4-14/h11,14H,2-10,12-13H2,1H3
• InChIKey: BZAFCBYVNFSSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18434049
• LogD (pH = 7.4): 1.0415132
• Log P: 0.9400558
• 摩尔折射率: 95.2405 cm^3
• 极化性: 37.122566 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6