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

• ChemBase编号: 354503
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCc2ccc(cc2)O)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H25N3O4/c20-8-10-22-11-19-7-5-14(26-19)15(16(19)18(22)25)17(24)21-9-6-12-1-3-13(23)4-2-12/h1-4,14-16,23H,5-11,20H2,(H,21,24)/t14-,15-,16+,19-/m0/s1
• InChIKey: FDHFBCZVJVOTCC-GGXPGOJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[2-(4-hydroxyphenyl)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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)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: 9.665183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4013503
• LogD (pH = 7.4): -2.1896327
• Log P: -0.947231
• 摩尔折射率: 95.1601 cm^3
• 极化性: 37.355347 Å^3
• 极化表面积: 104.89 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: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.44
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6