(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 664814
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4OS/c1-14-19(23-13-22-14)11-24-8-15-6-7-17(10-24)25(9-15)21(26)20-18-5-3-2-4-16(18)12-27-20/h12-13,15,17H,2-11H2,1H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: MQTLPHBUHLOZIR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84947133
• LogD (pH = 7.4): 2.4594753
• Log P: 2.710954
• 摩尔折射率: 109.2098 cm^3
• 极化性: 41.279045 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3