(1R,5R)-3-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 408501
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H32N4O/c26-21(19-10-22-23-20(19)17-4-2-1-3-5-17)25-13-16-8-9-18(14-25)24(12-16)11-15-6-7-15/h10,15-18H,1-9,11-14H2,(H,22,23)/t16-,18-/m1/s1
• InChIKey: HHBGMQJLVOUHJY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.194334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15133223
• LogD (pH = 7.4): 1.4692819
• Log P: 3.0180776
• 摩尔折射率: 104.2244 cm^3
• 极化性: 39.812065 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4