2-(cyclopropylmethyl)-9-(dimethyl-1,3-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 762928
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C19H27N3O3/c1-13-17(25-14(2)20-13)18(24)21-9-7-19(8-10-21)6-5-16(23)22(12-19)11-15-3-4-15/h15H,3-12H2,1-2H3
• InChIKey: LTPWCCDJYRBDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(dimethyl-1,3-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(dimethyl-1,3-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.05268491
• LogD (pH = 7.4): 0.052686248
• Log P: 0.052686267
• 摩尔折射率: 93.653 cm^3
• 极化性: 35.690525 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3