N,N-dimethyl-2-[(1S,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 405929
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(oc(n1)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-23(2)19(26)14-24-10-15-8-9-17(12-24)25(11-15)13-18-21-22-20(27-18)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: KTCAYIORCHCKQN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.883257
• LogD (pH = 7.4): -0.12028333
• Log P: 0.52961755
• 摩尔折射率: 115.5266 cm^3
• 极化性: 40.6175 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.42
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5