3-(5-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 608333
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCn2nccc2C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCn1nccc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-4-8-20-23(15)9-5-19(24)22-13-16-2-3-18(22)14-21(12-16)17-6-10-25-11-7-17/h4,8,16-18H,2-3,5-7,9-14H2,1H3/t16-,18+/m0/s1
• InChIKey: CUPSIEUMPWVQRU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -3.0535724
• LogD (pH = 7.4): -1.775876
• Log P: 0.33446458
• 摩尔折射率: 108.8577 cm^3
• 极化性: 37.769997 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.28
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4