1-[(4aS,6aS,6bR,8aS,10S,12aS,12bR,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyl]-4-benzylpiperazine

• ChemBase编号: 218489
• 分子式: C42H64N2O
• 平均质量: 612.97036
• 单一同位素质量: 612.50186468
• SMILES: [C@@]12([C@H](C3=CC[C@H]4[C@]([C@@]3(CC1)C)(CC[C@@H]1[C@@]4(CC[C@@H](C1(C)C)C)C)C)CC(CC2)(C)C)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C([C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)C)(C)C)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C42H64N2O/c1-30-16-18-39(6)34(38(30,4)5)17-19-41(8)35(39)15-14-32-33-28-37(2,3)20-22-42(33,23-21-40(32,41)7)36(45)44-26-24-43(25-27-44)29-31-12-10-9-11-13-31/h9-14,30,33-35H,15-29H2,1-8H3/t30-,33-,34-,35+,39-,40+,41+,42-/m0/s1
• InChIKey: AGXKMGORHNPZQO-PXWWEAIWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,6aS,6bR,8aS,10S,12aS,12bR,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyl]-4-benzylpiperazine
• IUPAC传统名: 1-[(4aS,6aS,6bR,8aS,10S,12aS,12bR,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbonyl]-4-benzylpiperazine

登记号

• PubChem SID: 164274399
• PubChem CID: 16408451

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.883398
• LogD (pH = 7.4): 9.198223
• Log P: 9.324666
• 摩尔折射率: 188.9359 cm^3
• 极化性: 74.83028 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds