(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 744075
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nn1C)C)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc(n(n1)C)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5/c1-15-22-21(24(2)23-15)14-26-12-16-7-8-19(26)13-25(11-16)20-9-17-5-3-4-6-18(17)10-20/h3-6,16,19-20H,7-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: LALMMAUFPHPVRM-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80575216
• LogD (pH = 7.4): 0.29250994
• Log P: 2.7712111
• 摩尔折射率: 116.8485 cm^3
• 极化性: 40.344013 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.98
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3