1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 368586
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCCn3cncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CCCn1ccnc1
• InChI: InChI=1S/C20H29N5O2/c1-15-19(16(2)27-22-15)13-24-10-17-5-6-18(12-24)25(11-17)20(26)4-3-8-23-9-7-21-14-23/h7,9,14,17-18H,3-6,8,10-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KZHBZPVSNAVUPR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[4-(1H-imidazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.500597
• LogD (pH = 7.4): -0.26652578
• Log P: 0.5596744
• 摩尔折射率: 104.7314 cm^3
• 极化性: 39.634106 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6