1-{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: 450433
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCC2(C(C(=O)N4CCN(c5ncccc5)CC4)C2)CC1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H35N5O2/c36-28(23-8-5-7-22-21-6-1-2-9-25(21)32-27(22)23)34-14-11-30(12-15-34)20-24(30)29(37)35-18-16-33(17-19-35)26-10-3-4-13-31-26/h1-4,6,9-10,13,23-24,32H,5,7-8,11-12,14-20H2
• InChIKey: NOFOEEFHWVBSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-[(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: 16.66606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3922632
• LogD (pH = 7.4): 3.2173665
• Log P: 3.2593026
• 摩尔折射率: 144.2839 cm^3
• 极化性: 56.098007 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: 1.28
• LOG S: -6.76
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3