(1S,5R)-3-(oxan-4-yl)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 711600
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)17-9-18(21-20-17)19(24)23-11-14-3-4-16(23)12-22(10-14)15-5-7-25-8-6-15/h9,13-16H,3-8,10-12H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: PANFMIZQSUEZPV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.846465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0603201
• LogD (pH = 7.4): -0.6044695
• Log P: 0.7284757
• 摩尔折射率: 98.6346 cm^3
• 极化性: 37.5617 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3