7-(cyclobutylmethyl)-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 792936
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H29N3O3/c25-19(18-16-7-1-2-8-17(16)27-22-18)24-12-10-21(14-24)9-4-11-23(20(21)26)13-15-5-3-6-15/h15H,1-14H2
• InChIKey: BXYHJSUACPGUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4150355
• LogD (pH = 7.4): 2.415037
• Log P: 2.415037
• 摩尔折射率: 102.6694 cm^3
• 极化性: 38.64094 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: 1.51
• LOG S: -3.2
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3