(1R,4S)-1,7,7-trimethyl-4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 628678
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@@]12(c3nc(no3)CC3CCN(CC3)CCC)C(=O)O[C@@](C1(C)C)(CC2)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C20H31N3O3/c1-5-10-23-11-6-14(7-12-23)13-15-21-16(26-22-15)20-9-8-19(4,18(20,2)3)25-17(20)24/h14H,5-13H2,1-4H3/t19-,20+/m1/s1
• InChIKey: SEKILCTXIMVLPD-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R,4S)-1,7,7-trimethyl-4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.076031655
• LogD (pH = 7.4): 1.5226254
• Log P: 3.5323496
• 摩尔折射率: 99.8178 cm^3
• 极化性: 38.629227 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.96
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5