N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide

• ChemBase编号: 1734
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1cc2c(cc1)c1c(n2CCCNS(=O)(=O)C(C)C)[C@H]2N(CC1=O)CCCC2
• Canonical SMILES: O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)C(C)C
• InChI: InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
• InChIKey: LICJTIDRHJECTD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide
• IUPAC传统名: N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide
• 别名: N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide

登记号

• PubChem SID: 46506782; 160965190
• PubChem CID: 11987780

理论计算性质

JChem

• Acid pKa: 11.914943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.972989
• LogD (pH = 7.4): 1.9807031
• Log P: 1.9808142
• 摩尔折射率: 111.3923 cm^3
• 极化性: 44.90225 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -3.15
• 溶解度: 2.88e-01 g/l

详细说明

DrugBank - DB01967

Drug information: experimental