(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 470186
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H30N4O/c1-4-5-18-17(10-20-21-18)19(24)23-12-15-6-7-16(13-23)22(11-15)9-8-14(2)3/h8,10,15-16H,4-7,9,11-13H2,1-3H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: SUDJDXLSXQTLGJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.46357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.030193217
• LogD (pH = 7.4): 1.7437967
• Log P: 2.6303487
• 摩尔折射率: 99.4263 cm^3
• 极化性: 37.34472 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.01
• LOG S: -4.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5