6-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 630004
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: C1(C2(C1)CCN(C(=O)c1cc3c4c([nH]c3cc1)CCCC4)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H35N5O2/c36-28(21-8-9-26-23(19-21)22-5-1-2-6-25(22)32-26)34-13-10-30(11-14-34)20-24(30)29(37)35-17-15-33(16-18-35)27-7-3-4-12-31-27/h3-4,7-9,12,19,24,32H,1-2,5-6,10-11,13-18,20H2
• InChIKey: PVPPKVMECSRGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-[(1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.826803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.671194
• LogD (pH = 7.4): 3.4962974
• Log P: 3.5382335
• 摩尔折射率: 145.4542 cm^3
• 极化性: 55.8012 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 2.23
• LOG S: -7.58
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3