(11S)-N-cyclopropyl-9-oxo-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: 211604
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC2CC2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NC1CC1
• InChI: InChI=1S/C22H19N3O2/c26-21(23-12-9-10-12)18-11-16-13-5-3-4-8-17(13)24-19(16)20-14-6-1-2-7-15(14)22(27)25(18)20/h1-8,12,18,20,24H,9-11H2,(H,23,26)/t18-,20?/m0/s1
• InChIKey: JRUSQVOTXCGKNI-LROBGIAVSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-cyclopropyl-9-oxo-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)-N-cyclopropyl-9-oxo-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: 164267514
• PubChem CID: 16403959

理论计算性质

• Acid pKa: 14.08203
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.437595
• LogD (pH = 7.4): 2.437595
• Log P: 2.437595
• 摩尔折射率: 101.8008 cm^3
• 极化性: 39.861153 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 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