(2S)-N-[(4-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}-3-phenylpropanamide

• ChemBase编号: 215114
• 分子式: C35H29ClN4O3
• 平均质量: 589.08276
• 单一同位素质量: 588.19281849
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C35H29ClN4O3/c36-23-16-14-22(15-17-23)20-37-33(41)29(18-21-8-2-1-3-9-21)39-34(42)30-19-27-24-10-6-7-13-28(24)38-31(27)32-25-11-4-5-12-26(25)35(43)40(30)32/h1-17,29-30,32,38H,18-20H2,(H,37,41)(H,39,42)/t29-,30-,32?/m0/s1
• InChIKey: DVKFVKHIELLARS-XNVRKLAPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-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}-3-phenylpropanamide
• IUPAC传统名: (2S)-N-[(4-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}-3-phenylpropanamide

登记号

• PubChem SID: 164271024
• PubChem CID: 16405752

理论计算性质

• Acid pKa: 11.832853
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.4203553
• LogD (pH = 7.4): 5.4203415
• Log P: 5.420356
• 摩尔折射率: 165.9234 cm^3
• 极化性: 64.68574 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds