6-[(9-ethyl-9H-carbazol-3-yl)methyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 535261
• 分子式: C31H36N4O
• 平均质量: 480.64374
• 单一同位素质量: 480.28891179
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C31H36N4O/c1-2-35-28-8-4-3-7-25(28)26-20-24(9-10-29(26)35)22-34-18-13-31(14-19-34)21-27(31)30(36)33-15-5-6-23-11-16-32-17-12-23/h3-4,7-12,16-17,20,27H,2,5-6,13-15,18-19,21-22H2,1H3,(H,33,36)
• InChIKey: GGYFFENKVZJFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(9-ethyl-9H-carbazol-3-yl)methyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(9-ethylcarbazol-3-yl)methyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(9-ethyl-9H-carbazol-3-yl)methyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.674007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1229196
• LogD (pH = 7.4): 2.8060791
• Log P: 4.4659815
• 摩尔折射率: 145.7942 cm^3
• 极化性: 58.82834 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7