(1S,9S)-11-{[(5Z)-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 219553
• 分子式: C20H25N3O2S2
• 平均质量: 403.5614
• 单一同位素质量: 403.13881906
• SMILES: N1(C(=S)S/C(=C\N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)/C1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=S)S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O)C
• InChI: InChI=1S/C20H25N3O2S2/c1-13(2)6-7-22-19(25)17(27-20(22)26)12-21-9-14-8-15(11-21)16-4-3-5-18(24)23(16)10-14/h3-5,12-15H,6-11H2,1-2H3/b17-12-
• InChIKey: AMXRKWNJBSHPDX-ATVHPVEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[(5Z)-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{[(5Z)-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164275463
• PubChem CID: 16409453

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2097907
• LogD (pH = 7.4): 2.4678257
• Log P: 2.4723437
• 摩尔折射率: 117.7017 cm^3
• 极化性: 44.025314 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 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