1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 663425
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCc2c(onc2C)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O2/c1-13-18(14(2)24-20-13)7-8-19(23)22-11-16-5-6-17(12-22)21(10-16)9-15-3-4-15/h15-17H,3-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XETXDVJCOUTRLY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-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): -1.7155031
• LogD (pH = 7.4): -0.2505916
• Log P: 1.5892322
• 摩尔折射率: 94.5789 cm^3
• 极化性: 36.170746 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: 2.33
• LOG S: -3.61
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5