(2S)-N-[2-(4-chlorophenyl)ethyl]-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: 214603
• 分子式: C30H27ClN4O3
• 平均质量: 527.01338
• 单一同位素质量: 526.17716842
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(Cl)cc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H27ClN4O3/c1-17(28(36)32-15-14-18-10-12-19(31)13-11-18)33-29(37)25-16-23-20-6-4-5-9-24(20)34-26(23)27-21-7-2-3-8-22(21)30(38)35(25)27/h2-13,17,25,27,34H,14-16H2,1H3,(H,32,36)(H,33,37)/t17-,25-,27?/m0/s1
• InChIKey: WODKFVZXJREECU-YRYWOCESSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4-chlorophenyl)ethyl]-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-(4-chlorophenyl)ethyl]-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: 164270513
• PubChem CID: 16405401

理论计算性质

• Acid pKa: 12.142841
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.0526905
• LogD (pH = 7.4): 4.0526834
• Log P: 4.0526905
• 摩尔折射率: 146.0594 cm^3
• 极化性: 56.930813 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 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