(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[2-(2-fluorophenoxy)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

• ChemBase编号: 347299
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCOc2c(F)cccc2)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C19H24FN3O4/c20-12-3-1-2-4-13(12)26-10-8-22-17(24)15-14-5-6-19(27-14)11-23(9-7-21)18(25)16(15)19/h1-4,14-16H,5-11,21H2,(H,22,24)/t14-,15-,16+,19-/m0/s1
• InChIKey: YMCXRCCHYMPPHF-GGXPGOJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[2-(2-fluorophenoxy)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[2-(2-fluorophenoxy)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-3-(2-aminoethyl)-N-[2-(2-fluorophenoxy)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.694098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3281186
• LogD (pH = 7.4): -2.12841
• Log P: -0.38786307
• 摩尔折射率: 94.5802 cm^3
• 极化性: 37.155598 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.56
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7