4-(2,2-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)morpholine

• ChemBase编号: 663249
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(onc1c1ncccc1)C1N(CC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC1c1onc(n1)c1ccccn1)(CN1CCOCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-20(2,14-24-10-12-26-13-11-24)15-25-9-5-7-17(25)19-22-18(23-27-19)16-6-3-4-8-21-16/h3-4,6,8,17H,5,7,9-15H2,1-2H3
• InChIKey: IKGCMVSRFUKEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)morpholine
• IUPAC传统名: 4-(2,2-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propyl)morpholine
• 别名: 4-(2,2-dimethyl-3-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}propyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.49337426
• LogD (pH = 7.4): 1.6747934
• Log P: 2.7481034
• 摩尔折射率: 115.4306 cm^3
• 极化性: 41.056572 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.25
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6