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

• ChemBase编号: 627249
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CCn2c(ncc2)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCn1ccnc1C
• InChI: InChI=1S/C18H28N4O/c1-14-19-7-9-20(14)8-6-18(23)22-12-16-4-5-17(13-22)21(11-16)10-15-2-3-15/h7,9,15-17H,2-6,8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: IWWOTNQQQLDNIX-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.562446
• LogD (pH = 7.4): -1.328832
• Log P: 0.75470513
• 摩尔折射率: 90.5633 cm^3
• 极化性: 35.236248 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5