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

• ChemBase编号: 383736
• 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)CC=C(C)C
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H29N3O/c1-4-16-9-18(22-19-16)13-20-10-15-5-6-17(12-20)21(11-15)8-7-14(2)3/h7,9,15,17H,4-6,8,10-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: RDKSAXKJUKYPLV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3-ethyl-5-isoxazolyl)methyl]-6-(3-methyl-2-buten-1-yl)-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): -0.7475492
• LogD (pH = 7.4): 1.4584458
• Log P: 2.809547
• 摩尔折射率: 92.1283 cm^3
• 极化性: 35.209282 Å^3
• 极化表面积: 32.51 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: 2.77
• LOG S: -2.77
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5