(9S,13R)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl acetate

• ChemBase编号: 181733
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: c12c(n(nc2C)C(=O)C)CC2[C@@]1(CCC1[C@@]3(C(=CCC21)CC(OC(=O)C)CC3)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3Cc3c2c(C)nn3C(=O)C)C)C1)C
• InChI: InChI=1S/C25H34N2O3/c1-14-23-22(27(26-14)15(2)28)13-21-19-7-6-17-12-18(30-16(3)29)8-10-24(17,4)20(19)9-11-25(21,23)5/h6,18-21H,7-13H2,1-5H3/t18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: LFSRWPRCKLPVBQ-WFLJIZOKSA-N

名称和登记号

名称

• IUPAC标准名: (9S,13R)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-4(8),6,18-trien-16-yl acetate
• IUPAC传统名: (9S,13R)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-4(8),6,18-trien-16-yl acetate

登记号

• PubChem SID: 164237643
• PubChem CID: 16395269

理论计算性质

• Acid pKa: 19.275732
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7476566
• LogD (pH = 7.4): 2.7476587
• Log P: 2.7476587
• 摩尔折射率: 116.6321 cm^3
• 极化性: 45.079834 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds