(1S,9S)-11-({3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 219390
• 分子式: C31H32ClN5O2
• 平均质量: 542.07108
• 单一同位素质量: 541.22445297
• SMILES: c1(cn(c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C31H32ClN5O2/c32-24-5-3-6-25(16-24)34-11-13-35(14-12-34)31(39)27-20-36(29-8-2-1-7-26(27)29)21-33-17-22-15-23(19-33)28-9-4-10-30(38)37(28)18-22/h1-10,16,20,22-23H,11-15,17-19,21H2
• InChIKey: YNARMKAKAPUSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-({3-[4-(3-chlorophenyl)piperazine-1-carbonyl]indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164275300
• PubChem CID: 16409293

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82355875
• LogD (pH = 7.4): 2.4559824
• Log P: 3.977731
• 摩尔折射率: 157.3299 cm^3
• 极化性: 59.76943 Å^3
• 极化表面积: 52.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds