2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 693624
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2ccncc2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2/c1-15-18(16(2)26-22-15)13-24-14-20(11-19(24)25)5-9-23(10-6-20)12-17-3-7-21-8-4-17/h3-4,7-8H,5-6,9-14H2,1-2H3
• InChIKey: CRNJVRHKYVVOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2909195
• LogD (pH = 7.4): -0.5318551
• Log P: 0.55689484
• 摩尔折射率: 100.8007 cm^3
• 极化性: 38.223583 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.05
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4