{[(2R,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-ylidene]amino}thiourea

• ChemBase编号: 189228
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC/C/1=N/NC(=S)N)C)CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC/C/2=N/NC(=S)N)C)C1)C
• InChI: InChI=1S/C20H31N3OS/c1-19-9-7-13(24)11-12(19)3-4-14-15-5-6-17(22-23-18(21)25)20(15,2)10-8-16(14)19/h3,13-16,24H,4-11H2,1-2H3,(H3,21,23,25)/b22-17-/t13?,14?,15?,16?,19-,20-/m0/s1
• InChIKey: MOQTVGQHEGMMDS-OGUQNDCBSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-ylidene]amino}thiourea
• IUPAC传统名: [(2R,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-ylidene]aminothiourea

登记号

• PubChem SID: 164245138
• PubChem CID: 16397279

理论计算性质

• Acid pKa: 11.722948
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3409407
• LogD (pH = 7.4): 3.3412359
• Log P: 3.3412414
• 摩尔折射率: 106.2495 cm^3
• 极化性: 41.472702 Å^3
• 极化表面积: 70.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds