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

• ChemBase编号: 711460
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H30N4O2/c1-16-21(24-15-23-16)14-25-11-18-6-8-19(13-25)26(12-18)22(27)9-7-17-4-3-5-20(10-17)28-2/h3-5,10,15,18-19H,6-9,11-14H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: LTLPJEWRYZOKBK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(3-methoxyphenyl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3-methoxyphenyl)propanoyl]-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): -0.636773
• LogD (pH = 7.4): 1.1355507
• Log P: 1.6128812
• 摩尔折射率: 109.9533 cm^3
• 极化性: 42.550472 Å^3
• 极化表面积: 61.46 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: 2.13
• LOG S: -3.81
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6