(1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 819515
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N4O2/c1-15-19(23-14-22-15)13-24-9-17-2-4-18(12-24)25(11-17)10-16-3-5-20-21(8-16)27-7-6-26-20/h3,5,8,14,17-18H,2,4,6-7,9-13H2,1H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: YILKCWPVRNRMOF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.9302006
• LogD (pH = 7.4): 0.6538123
• Log P: 1.5023552
• 摩尔折射率: 105.466 cm^3
• 极化性: 40.97292 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.055655
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.32
• LOG S: -2.01
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5