4-(7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)thiomorpholine

• ChemBase编号: 559755
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCc2c(N3CCSCC3)ncnc2CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C19H26N4OS/c24-18(15-12-19(15)4-1-5-19)23-6-2-14-16(3-7-23)20-13-21-17(14)22-8-10-25-11-9-22/h13,15H,1-12H2
• InChIKey: QGDILAIUNRAZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)thiomorpholine
• IUPAC传统名: 4-(7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl)thiomorpholine
• 别名: 7-(spiro[2.3]hex-1-ylcarbonyl)-4-thiomorpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9440491
• LogD (pH = 7.4): 1.9871857
• Log P: 1.9877651
• 摩尔折射率: 102.3469 cm^3
• 极化性: 38.65466 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2