(8S)-6-[3-(dimethylamino)propyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 197079
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCN(C)C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H28N4O2/c1-27(2)13-8-14-28-16-22(30)29-21(25(28)31)15-19-18-11-6-7-12-20(18)26-23(19)24(29)17-9-4-3-5-10-17/h3-7,9-12,21,24,26H,8,13-16H2,1-2H3/t21-,24?/m0/s1
• InChIKey: LAGPIZBMMNWMPP-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[3-(dimethylamino)propyl]-2-phenyl-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-[3-(dimethylamino)propyl]-2-phenyl-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: 164252989
• PubChem CID: 16398905

理论计算性质

• Acid pKa: 15.169947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.229008
• LogD (pH = 7.4): 0.20243992
• Log P: 2.094711
• 摩尔折射率: 121.1992 cm^3
• 极化性: 47.877304 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds