(1R,5R)-6-benzyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 771822
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)10-19-11-21(27-23-19)22(26)25-14-18-8-9-20(15-25)24(13-18)12-17-6-4-3-5-7-17/h3-7,11,16,18,20H,8-10,12-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: QYBJOGGUAWLKHM-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(3-isobutyl-5-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81759095
• LogD (pH = 7.4): 2.5788295
• Log P: 3.2609575
• 摩尔折射率: 107.1014 cm^3
• 极化性: 40.83102 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.72
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5