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

• ChemBase编号: 652587
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H29N3O2/c1-2-4-17-9-18(20-24-17)19(23)22-12-15-7-8-16(13-22)21(11-15)10-14-5-3-6-14/h9,14-16H,2-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: DPUYLTLCKYCNKN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(5-propyl-3-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): -0.3565904
• LogD (pH = 7.4): 1.2491304
• Log P: 2.830638
• 摩尔折射率: 94.689 cm^3
• 极化性: 36.046387 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: 1.99
• LOG S: -3.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5