N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 476506
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [nH]1c2c(c3c1ccc(C(=O)NC1CC4(OC1)CCNCC4)c3)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C21H27N3O2/c25-20(23-15-12-21(26-13-15)7-9-22-10-8-21)14-5-6-19-17(11-14)16-3-1-2-4-18(16)24-19/h5-6,11,15,22,24H,1-4,7-10,12-13H2,(H,23,25)
• InChIKey: DUAHDWGBKLDSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-1-oxa-8-azaspiro[4.5]dec-3-yl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.033019
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3878301
• LogD (pH = 7.4): -0.6892204
• Log P: 1.8314253
• 摩尔折射率: 102.2894 cm^3
• 极化性: 40.341118 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 2