1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 660136
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1n[nH]c3c1CCCC3)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1n[nH]c2c1CCCC2)cccc3
• InChI: InChI=1S/C22H27N3O3/c26-13-22-12-25(11-17(22)15-5-2-4-8-20(15)28-14-22)21(27)10-9-19-16-6-1-3-7-18(16)23-24-19/h2,4-5,8,17,26H,1,3,6-7,9-14H2,(H,23,24)/t17-,22-/m1/s1
• InChIKey: PQOJFYICAOTQHR-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: [(3aS*,9bS*)-2-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.859682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5371372
• LogD (pH = 7.4): 1.5373291
• Log P: 1.5373316
• 摩尔折射率: 107.0881 cm^3
• 极化性: 40.837498 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4