12-[4-(2-methoxyethyl)piperazine-1-carbonyl]-15-methyl-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 585770
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C
• InChI: InChI=1S/C27H30N4O3S/c1-19-16-23(32)26(27(33)30-12-10-29(11-13-30)14-15-34-2)22-17-25(20-6-5-9-28-18-20)35-24-8-4-3-7-21(24)31(19)22/h3-9,16,18,25H,10-15,17H2,1-2H3
• InChIKey: CBVCWZFRXBSCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[4-(2-methoxyethyl)piperazine-1-carbonyl]-15-methyl-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 12-[4-(2-methoxyethyl)piperazine-1-carbonyl]-15-methyl-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 8-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-11-methyl-6-(3-pyridinyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4649168
• LogD (pH = 7.4): 2.319391
• Log P: 2.3493843
• 摩尔折射率: 142.9623 cm^3
• 极化性: 53.496647 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.76
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4