2-cyclopropyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 357220
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)C(CC2(C1)CCN(Cc1onc(c1)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)Cc1onc(c1)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-17-13-20(28-24-17)15-25-11-9-23(10-12-25)14-21(18-5-3-2-4-6-18)22(27)26(16-23)19-7-8-19/h2-6,13,19,21H,7-12,14-16H2,1H3
• InChIKey: ASVURYAMYJDYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(3-methyl-5-isoxazolyl)methyl]-4-phenyl-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): -0.19844043
• LogD (pH = 7.4): 1.5733461
• Log P: 2.3574574
• 摩尔折射率: 109.5545 cm^3
• 极化性: 42.14974 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4