2-(4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 467340
• 分子式: C21H33N3
• 平均质量: 327.50682
• 单一同位素质量: 327.26744807
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)CCN)CC1CCC1
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H33N3/c22-11-10-17-4-6-19(7-5-17)12-23-13-20-8-9-21(16-23)24(15-20)14-18-2-1-3-18/h4-7,18,20-21H,1-3,8-16,22H2/t20-,21+/m0/s1
• InChIKey: LXRCIBOLMNHLCJ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7626395
• LogD (pH = 7.4): -0.88645774
• Log P: 2.9714239
• 摩尔折射率: 102.2436 cm^3
• 极化性: 40.325542 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.96
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6