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

• ChemBase编号: 360077
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)8-10-25-12-16-6-7-17(25)14-26(13-16)21(27)19-11-18(22-23-19)20-5-4-9-24(20)3/h4-5,8-9,11,16-17H,6-7,10,12-14H2,1-3H3,(H,22,23)/t16-,17-/m1/s1
• InChIKey: UMPLPFVAVJVOLP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12005951
• LogD (pH = 7.4): 1.6493611
• Log P: 2.3080528
• 摩尔折射率: 109.7816 cm^3
• 极化性: 42.325077 Å^3
• 极化表面积: 57.16 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: 1.92
• LOG S: -3.52
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4