8-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 661671
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)[C@H]2[C@H]4C=C[C@@H](C2)C4)CC3)c(onc1C)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O3/c1-14-19(15(2)28-23-14)12-25-13-22(11-20(25)26)5-7-24(8-6-22)21(27)18-10-16-3-4-17(18)9-16/h3-4,16-18H,5-13H2,1-2H3/t16-,17+,18-/m1/s1
• InChIKey: JXPIKLCWPLXUCQ-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6942677
• LogD (pH = 7.4): 0.6943121
• Log P: 0.6943127
• 摩尔折射率: 107.629 cm^3
• 极化性: 40.426575 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: 1.73
• LOG S: -3.47
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3