1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 602049
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCn2nccc2C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CCn1nccc1C
• InChI: InChI=1S/C19H30N4O/c1-15-7-9-20-23(15)10-8-19(24)22-13-17-5-6-18(14-22)21(12-17)11-16-3-2-4-16/h7,9,16-18H,2-6,8,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: BYNIEVGJRLYSFO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[3-(5-methyl-1H-pyrazol-1-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): -1.7710317
• LogD (pH = 7.4): -0.43988097
• Log P: 1.5984244
• 摩尔折射率: 106.9252 cm^3
• 极化性: 37.07002 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5