(2S)-N-[(2-chlorophenyl)methyl]-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}propanamide

• ChemBase编号: 214098
• 分子式: C29H25ClN4O3
• 平均质量: 512.9868
• 单一同位素质量: 512.16151836
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(Cl)cccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NCc1ccccc1Cl
• InChI: InChI=1S/C29H25ClN4O3/c1-16(27(35)31-15-17-8-2-6-12-22(17)30)32-28(36)24-14-21-18-9-5-7-13-23(18)33-25(21)26-19-10-3-4-11-20(19)29(37)34(24)26/h2-13,16,24,26,33H,14-15H2,1H3,(H,31,35)(H,32,36)/t16-,24-,26?/m0/s1
• InChIKey: BARYXWVRTOAOHZ-GORLQWCBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-chlorophenyl)methyl]-2-{[(11S)-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-heptaen-11-yl]formamido}propanamide
• IUPAC传统名: (2S)-N-[(2-chlorophenyl)methyl]-2-{[(11S)-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-heptaen-11-yl]formamido}propanamide

登记号

• PubChem SID: 164270008
• PubChem CID: 16405274

理论计算性质

• Acid pKa: 11.844992
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.764029
• LogD (pH = 7.4): 3.7640154
• Log P: 3.7640293
• 摩尔折射率: 141.3044 cm^3
• 极化性: 55.092106 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds