(1R,10E,11R,18S,20R,21R,22S)-10-[(4-methylphenyl)methylidene]-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one

• ChemBase编号: 194199
• 分子式: C29H28N2O2
• 平均质量: 436.54482
• 单一同位素质量: 436.21507815
• SMILES: C\1(=C\c2ccc(cc2)C)/C(=O)N2[C@@H]3[C@@]4([C@H]5N(CC6=CCO[C@@H]1[C@@H]3[C@H]6C5)CC4)c1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N(C1=O)c1ccccc1[C@@]12[C@H](C4)N(C3)CC1
• InChI: InChI=1S/C29H28N2O2/c1-17-6-8-18(9-7-17)14-21-26-25-20-15-24-29(11-12-30(24)16-19(20)10-13-33-26)22-4-2-3-5-23(22)31(27(25)29)28(21)32/h2-10,14,20,24-27H,11-13,15-16H2,1H3/b21-14+/t20-,24-,25-,26-,27-,29+/m0/s1
• InChIKey: GFIRKZRNWVSINQ-BEAYLOHESA-N

名称和登记号

名称

• IUPAC标准名: (1R,10E,11R,18S,20R,21R,22S)-10-[(4-methylphenyl)methylidene]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-9-one
• IUPAC传统名: (1R,10E,11R,18S,20R,21R,22S)-10-[(4-methylphenyl)methylidene]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-9-one

登记号

• PubChem SID: 164250109
• PubChem CID: 16398262

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17012984
• LogD (pH = 7.4): 1.6005781
• Log P: 3.4943893
• 摩尔折射率: 129.6953 cm^3
• 极化性: 49.79632 Å^3
• 极化表面积: 32.78 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: Derivatives & analogs of Natural Compounds