1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 517272
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)C)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H32N4O2/c1-14-18(15(2)21(3)20-14)7-8-19(24)23-12-16-5-6-17(13-23)22(11-16)9-10-25-4/h16-17H,5-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: YRTMMZGURIUZFH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): -1.9962875
• LogD (pH = 7.4): -0.23248556
• Log P: 0.8249941
• 摩尔折射率: 111.1418 cm^3
• 极化性: 38.334175 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.82
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6