(1R,3S)-3-ethoxy-7-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 607462
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)c1cc3[nH]c4c(c3cc1)CCCC4)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc2c(c1)[nH]c1c2CCCC1)O
• InChI: InChI=1S/C23H30N2O3/c1-2-28-21-14-20(26)23(21)9-11-25(12-10-23)22(27)15-7-8-17-16-5-3-4-6-18(16)24-19(17)13-15/h7-8,13,20-21,24,26H,2-6,9-12,14H2,1H3/t20-,21+/m1/s1
• InChIKey: PMURHXVCCPNQEZ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-ethoxy-7-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-ethoxy-7-(6,7,8,9-tetrahydro-5H-carbazole-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-ethoxy-7-(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.657206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4701414
• LogD (pH = 7.4): 2.4701414
• Log P: 2.4701416
• 摩尔折射率: 109.9817 cm^3
• 极化性: 43.113728 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3