(1S,5R)-6-(cyclobutylmethyl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 410073
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1([C@H]2CN(Cc3onc(c3)CC)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H29N3O/c1-2-16-8-18(22-19-16)13-20-9-15-6-7-17(12-20)21(11-15)10-14-4-3-5-14/h8,14-15,17H,2-7,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: MTTANHPQWCLISL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-ethyl-5-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.46
• 极化表面积: 32.51 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1409254
• LogD (pH = 7.4): 1.123254
• Log P: 2.673447
• 摩尔折射率: 89.5531 cm^3
• 极化性: 34.717308 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5