1,5-dimethyl-4-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 558893
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N6/c1-14-20(23-13-22-14)12-25-8-16-4-5-18(11-25)26(9-16)10-17-6-19(7-21)24(3)15(17)2/h6,13,16,18H,4-5,8-12H2,1-3H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: HKBKOPAJWSTNIK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-1H-pyrrole-2-carbonitrile

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): -2.1646552
• LogD (pH = 7.4): 0.4197025
• Log P: 1.2684416
• 摩尔折射率: 104.9129 cm^3
• 极化性: 39.733364 Å^3
• 极化表面积: 63.88 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.59
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 4