(2S)-N-cyclohexyl-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: 215100
• 分子式: C34H34N4O3
• 平均质量: 546.65876
• 单一同位素质量: 546.26309097
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCCC2)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C34H34N4O3/c39-32(35-22-13-5-2-6-14-22)28(19-21-11-3-1-4-12-21)37-33(40)29-20-26-23-15-9-10-18-27(23)36-30(26)31-24-16-7-8-17-25(24)34(41)38(29)31/h1,3-4,7-12,15-18,22,28-29,31,36H,2,5-6,13-14,19-20H2,(H,35,39)(H,37,40)/t28-,29-,31?/m0/s1
• InChIKey: ULVONAVTVFYZKQ-MYABOAQRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclohexyl-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-cyclohexyl-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: 164271010
• PubChem CID: 16405740

理论计算性质

• Acid pKa: 12.427895
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.891108
• LogD (pH = 7.4): 4.8911047
• Log P: 4.8911085
• 摩尔折射率: 157.5202 cm^3
• 极化性: 61.721436 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

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