(1S,5R)-6-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 726961
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c(nn(c1)CC=C)C)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: C=CCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H30N6/c1-4-7-26-11-18(15(2)23-26)10-25-9-17-5-6-19(25)12-24(8-17)13-20-16(3)21-14-22-20/h4,11,14,17,19H,1,5-10,12-13H2,2-3H3,(H,21,22)/t17-,19+/m0/s1
• InChIKey: YNNNFMBYLTWDDF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.143587
• LogD (pH = 7.4): 0.43812665
• Log P: 1.2797028
• 摩尔折射率: 117.1662 cm^3
• 极化性: 40.521736 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.54
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6