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

• ChemBase编号: 528796
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2
• Canonical SMILES: c1ccc2c(c1)CC(C2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C20H26N4/c1-2-4-17-10-19(9-16(17)3-1)23-11-15-5-6-18(13-23)24(12-15)14-20-21-7-8-22-20/h1-4,7-8,15,18-19H,5-6,9-14H2,(H,21,22)/t15-,18+/m0/s1
• InChIKey: AYHHMARKGMOLHO-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.619167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5730777
• LogD (pH = 7.4): -0.13355072
• Log P: 2.3993347
• 摩尔折射率: 97.1014 cm^3
• 极化性: 37.72301 Å^3
• 极化表面积: 35.16 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: 2.6
• LOG S: -2.76
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3