2,3-dimethyl-7-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-1H-indole

• ChemBase编号: 600715
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC2(C(C(=O)N3CCN(c4ncccc4)CC3)C2)CC1)C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc2c1[nH]c(c2C)C)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H33N5O2/c1-19-20(2)30-25-21(19)6-5-7-22(25)26(34)32-12-9-28(10-13-32)18-23(28)27(35)33-16-14-31(15-17-33)24-8-3-4-11-29-24/h3-8,11,23,30H,9-10,12-18H2,1-2H3
• InChIKey: PDKCDEJNFUJFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.08514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1678288
• LogD (pH = 7.4): 2.992932
• Log P: 3.0348682
• 摩尔折射率: 138.1314 cm^3
• 极化性: 52.85158 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: 1.61
• LOG S: -6.99
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3