{[(2R,5Z,14Z,15S)-14-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}urea

• ChemBase编号: 188780
• 分子式: C21H32N6OS
• 平均质量: 416.58338
• 单一同位素质量: 416.23583067
• SMILES: [C@@]12(C(=C/C(=N\NC(=O)N)/CC2)CCC2C1CC[C@]1(C2CC/C/1=N/NC(=S)N)C)C
• Canonical SMILES: NC(=O)N/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC/C/2=N/NC(=S)N)C)C
• InChI: InChI=1S/C21H32N6OS/c1-20-9-7-13(24-26-18(22)28)11-12(20)3-4-14-15-5-6-17(25-27-19(23)29)21(15,2)10-8-16(14)20/h11,14-16H,3-10H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/b24-13-,25-17-/t14?,15?,16?,20-,21-/m0/s1
• InChIKey: VRARBZPXAFLRSH-QTZIOWMSSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,5Z,14Z,15S)-14-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}urea
• IUPAC传统名: [(2R,5Z,14Z,15S)-14-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]aminourea

登记号

• PubChem SID: 164244690
• PubChem CID: 16397187

理论计算性质

• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.9976583
• LogD (pH = 7.4): 2.9981322
• Log P: 2.998154
• 摩尔折射率: 118.7978 cm^3
• 极化性: 45.763214 Å^3
• 极化表面积: 117.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.476792

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds