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

• ChemBase编号: 183683
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c12c(n(nc2C)C(=O)C)CC2[C@@]1(CCC1[C@@]3([C@H](CC(OC(=O)C)CC3)CCC21)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1Cc1c2c(C)nn1C(=O)C)C)C
• InChI: InChI=1S/C25H36N2O3/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/h17-21H,6-13H2,1-5H3/t17-,18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: DLCTVKXJNPOKCT-SEAGOOSUSA-N

名称和登记号

名称

• IUPAC标准名: (9S,13S,18S)-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-dien-16-yl acetate
• IUPAC传统名: (9S,13S,18S)-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-dien-16-yl acetate

登记号

• PubChem SID: 164239593
• PubChem CID: 16395772

理论计算性质

• Acid pKa: 19.275745
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1532362
• LogD (pH = 7.4): 3.1532383
• Log P: 3.1532383
• 摩尔折射率: 115.7821 cm^3
• 极化性: 45.322754 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