(2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase编号: 4867
• 分子式: C24H29ClN4O2S
• 平均质量: 473.03066
• 单一同位素质量: 472.16997487
• SMILES: c1nc2c(cc1)C=C(c1c([C@@H]2C2CCN(CC2)S(=O)(=O)C)ccc(c1)Cl)N1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)C(=Cc1c([C@H]2C2CCN(CC2)S(=O)(=O)C)nccc1)N1CCNCC1
• InChI: InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1
• InChIKey: ZMGCFGGMTCMSDP-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC传统名: (2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• 别名: (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

登记号

• PubChem SID: 160968299; 99443687
• PubChem CID: 9547909

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3059875
• LogD (pH = 7.4): -5.2135607E-4
• Log P: 1.8205063
• 摩尔折射率: 129.9118 cm^3
• 极化性: 50.436035 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.62
• LOG S: -4.0
• 溶解度: 4.72e-02 g/l

详细说明

DrugBank - DB07216

Drug information: experimental