4-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 795665
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCCn1ccnc1C
• InChI: InChI=1S/C20H30N6O/c1-15-19(23-14-22-15)13-24-10-17-5-6-18(12-24)26(11-17)20(27)4-3-8-25-9-7-21-16(25)2/h7,9,14,17-18H,3-6,8,10-13H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: SMFUMDFXGKYQAH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-6-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5303977
• LogD (pH = 7.4): -0.9384778
• Log P: -0.079836525
• 摩尔折射率: 105.4127 cm^3
• 极化性: 40.45828 Å^3
• 极化表面积: 70.05 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: 0.17
• LOG S: -3.36
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6