2-cyclopropyl-9-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 671180
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C3CC3)CC(C2)c2ccccc2)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC2(CC1)CC(CN(C2)C1CC1)c1ccccc1)C
• InChI: InChI=1S/C24H33N3O/c1-18-23(19(2)28-25-18)16-26-12-10-24(11-13-26)14-21(20-6-4-3-5-7-20)15-27(17-24)22-8-9-22/h3-7,21-22H,8-17H2,1-2H3
• InChIKey: ZQOJJFWUCJHGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7461731
• LogD (pH = 7.4): 0.17000847
• Log P: 3.4109044
• 摩尔折射率: 115.0983 cm^3
• 极化性: 44.170094 Å^3
• 极化表面积: 32.51 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: 3.74
• LOG S: -4.15
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4