(1S,9S)-11-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 186241
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: [C@@H]12/C(=C(/N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)\C)/C(=O)C[C@H]2C1(C)C
• Canonical SMILES: O=C1C[C@@H]2[C@H](/C/1=C(/N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)\C)C2(C)C
• InChI: InChI=1S/C21H26N2O2/c1-12(19-17(24)8-15-20(19)21(15,2)3)22-9-13-7-14(11-22)16-5-4-6-18(25)23(16)10-13/h4-6,13-15,20H,7-11H2,1-3H3/b19-12+/t13?,14?,15-,20-/m1/s1
• InChIKey: HHVSHINZGPPWNV-BTBIFERLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164242151
• PubChem CID: 16396523

理论计算性质

• Acid pKa: 19.449245
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15639009
• LogD (pH = 7.4): 1.184809
• Log P: 1.3211423
• 摩尔折射率: 101.5005 cm^3
• 极化性: 37.45502 Å^3
• 极化表面积: 40.62 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

• 简要说明: Isomer
• 分类: Derivatives & analogs of Natural Compounds