7-chloro-4-{2,8-diazaspiro[4.5]decane-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 501507
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: N1(C(=O)C2NCC3(C2)CCNCC3)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C18H24ClN3O2/c19-14-1-2-16-13(9-14)11-22(7-8-24-16)17(23)15-10-18(12-21-15)3-5-20-6-4-18/h1-2,9,15,20-21H,3-8,10-12H2
• InChIKey: PJVMWCKVNMCJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{2,8-diazaspiro[4.5]decane-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{2,8-diazaspiro[4.5]decane-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2974987
• LogD (pH = 7.4): -4.034836
• Log P: 1.1456192
• 摩尔折射率: 93.6914 cm^3
• 极化性: 37.04311 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.15
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1