1'-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 444120
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1nc(N2CCC3(CC2)C=Cc2c3cccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C22H26N4/c1-16-24-20-8-13-23-12-7-18(20)21(25-16)26-14-10-22(11-15-26)9-6-17-4-2-3-5-19(17)22/h2-6,9,23H,7-8,10-15H2,1H3
• InChIKey: FGUBOOZAWFRLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}spiro[indene-1,4'-piperidine]
• 别名: 1'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4456564
• LogD (pH = 7.4): 1.6813866
• Log P: 3.8072138
• 摩尔折射率: 108.4399 cm^3
• 极化性: 40.323597 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.82
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1