(11S)-9-oxo-N-(oxolan-2-ylmethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 212972
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCC2OCCC2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCC1CCCO1
• InChI: InChI=1S/C24H23N3O3/c28-23(25-13-14-6-5-11-30-14)20-12-18-15-7-3-4-10-19(15)26-21(18)22-16-8-1-2-9-17(16)24(29)27(20)22/h1-4,7-10,14,20,22,26H,5-6,11-13H2,(H,25,28)/t14?,20-,22?/m0/s1
• InChIKey: CHNVSSCDEGMGJM-HXYQTYRISA-N

名称和登记号

名称

• IUPAC标准名: (11S)-9-oxo-N-(oxolan-2-ylmethyl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-9-oxo-N-(oxolan-2-ylmethyl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164268882
• PubChem CID: 16404779

理论计算性质

• Acid pKa: 14.084721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3906195
• LogD (pH = 7.4): 2.3906193
• Log P: 2.3906195
• 摩尔折射率: 112.8443 cm^3
• 极化性: 44.231483 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds