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

• ChemBase编号: 392611
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCc2c(F)cccc2)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C19H24FN3O3/c20-13-4-2-1-3-12(13)6-9-22-17(24)15-14-5-7-19(26-14)11-23(10-8-21)18(25)16(15)19/h1-4,14-16H,5-11,21H2,(H,22,24)/t14-,15-,16+,19-/m0/s1
• InChIKey: YSCKTSJZKKVPEB-GGXPGOJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[2-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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: 14.924721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9590337
• LogD (pH = 7.4): -1.7593256
• Log P: -0.018778356
• 摩尔折射率: 93.3956 cm^3
• 极化性: 36.434834 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6