2-{4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 660676
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2ccc(cc2)OC)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N5O2/c1-26-17-6-2-13(3-7-17)14-10-15-4-5-16(11-14)24(15)19(25)18-12-23(9-8-20)22-21-18/h2-3,6-7,12,14-16H,4-5,8-11,20H2,1H3/t14-,15+,16-
• InChIKey: FACVWUSFUSEXDZ-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4540575
• LogD (pH = 7.4): -0.62631273
• Log P: 1.5459385
• 摩尔折射率: 109.8982 cm^3
• 极化性: 37.788857 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.22
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5