(1R,5S,6S,7S)-3-(2-aminoethyl)-6-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

• ChemBase编号: 733314
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: [C@H]12[C@@H](c3n(ncn3)Cc3cc(ccc3)C)[C@H]3O[C@]1(CN(C2=O)CCN)CC3
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)c1ncnn1Cc1cccc(c1)C
• InChI: InChI=1S/C20H25N5O2/c1-13-3-2-4-14(9-13)10-25-18(22-12-23-25)16-15-5-6-20(27-15)11-24(8-7-21)19(26)17(16)20/h2-4,9,12,15-17H,5-8,10-11,21H2,1H3/t15-,16-,17+,20-/m0/s1
• InChIKey: FOMMMOYKEPCVPX-LJCCNALRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S,7S)-3-(2-aminoethyl)-6-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• IUPAC传统名: (1R,5S,6S,7S)-3-(2-aminoethyl)-6-{2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• 别名: (1R*,5S*,6S*,7S*)-3-(2-aminoethyl)-6-[1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decan-4-one

理论计算性质

JChem

• Acid pKa: 17.720976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2327776
• LogD (pH = 7.4): -1.0330051
• Log P: 0.70754313
• 摩尔折射率: 112.679 cm^3
• 极化性: 39.040356 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: 1.11
• LOG S: -2.83
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5