(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

• ChemBase编号: 328464
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: [C@H]12[C@@H](C(=O)N3CCC(CC3)(O)CO)[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)C(=O)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C17H27N3O5/c18-5-8-20-9-17-2-1-11(25-17)12(13(17)15(20)23)14(22)19-6-3-16(24,10-21)4-7-19/h11-13,21,24H,1-10,18H2/t11-,12-,13+,17-/m0/s1
• InChIKey: VGZUUNCAIUBIOC-JRATXPSKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• 别名: (3aR*,6S*,7R*,7aS*)-2-(2-aminoethyl)-7-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]carbonyl}hexahydro-3a,6-epoxyisoindol-1(4H)-one

理论计算性质

JChem

• Acid pKa: 13.806271
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.339468
• LogD (pH = 7.4): -5.1397595
• Log P: -3.3992124
• 摩尔折射率: 88.6145 cm^3
• 极化性: 35.11552 Å^3
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.91
• LOG S: -1.46
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 4