1-methoxy-8-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 774448
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCC2(N(C(=O)CC2)OC)CC1)cccc3
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H27N3O3/c1-28-25-19(26)9-10-22(25)11-13-24(14-12-22)21(27)17-7-4-6-16-15-5-2-3-8-18(15)23-20(16)17/h2-3,5,8,17,23H,4,6-7,9-14H2,1H3
• InChIKey: BBQZCSLZZKFNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-(2,3,4,9-tetrahydro-1H-carbazol-1-ylcarbonyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.62

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.66606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8629922
• LogD (pH = 7.4): 1.8629923
• Log P: 1.8629923
• 摩尔折射率: 106.2171 cm^3
• 极化性: 42.151558 Å^3
• 极化表面积: 65.64 Å^2