2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 422880
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C1(C(=O)N2[C@H]3CC[C@@H]2CNC3)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1[C@@H]2CNC[C@H]1CC2)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-27(14-13-19-7-3-2-4-8-19)25(15-20-9-5-6-10-21(20)16-25)24(29)28-22-11-12-23(28)18-26-17-22/h2-10,22-23,26H,11-18H2,1H3/t22-,23+
• InChIKey: ZVQDGFBJYHPYTB-ZRZAMGCNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-N-methyl-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: 2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-N-methyl-N-(2-phenylethyl)-2-indanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5907617
• LogD (pH = 7.4): 1.8995019
• Log P: 3.652037
• 摩尔折射率: 117.0799 cm^3
• 极化性: 45.89215 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.33
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5