(8S)-6-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 199095
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1ccc(N(C)C)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc(cc2)N(C)C)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N5O2/c1-26(2)16-9-7-15(8-10-16)12-24-28-14-22(29)27-13-20-18(11-21(27)23(28)30)17-5-3-4-6-19(17)25-20/h3-10,12,21,25H,11,13-14H2,1-2H3/b24-12+/t21-/m0/s1
• InChIKey: CKMKXQLJADMSOB-BZLIYVJTSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164255005
• PubChem CID: 9560478

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 15.228618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5776693
• LogD (pH = 7.4): 2.2353568
• Log P: 2.2554832
• 摩尔折射率: 116.6629 cm^3
• 极化性: 44.50769 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds