(3S)-3-(3-oxo-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}propyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 222043
• 分子式: C26H32N4O6
• 平均质量: 496.55548
• 单一同位素质量: 496.23218476
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(OC)ccc(c1OC)CN1CCN(CC1)C(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C26H32N4O6/c1-34-21-10-8-17(23(35-2)24(21)36-3)16-29-12-14-30(15-13-29)22(31)11-9-20-26(33)27-19-7-5-4-6-18(19)25(32)28-20/h4-8,10,20H,9,11-16H2,1-3H3,(H,27,33)(H,28,32)/t20-/m0/s1
• InChIKey: CMUAWCUZFRTBSL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-(3-oxo-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}propyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: (3S)-3-(3-oxo-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}propyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

登记号

• PubChem SID: 164277953
• PubChem CID: 39377585

理论计算性质

• Acid pKa: 12.03218
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0451908
• LogD (pH = 7.4): 1.5776423
• Log P: 1.5912036
• 摩尔折射率: 135.2892 cm^3
• 极化性: 51.249363 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 8
• 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