3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 718444
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: C1(=O)N(CC(=O)N2Cc3c(OCC2)ccc(c3)Cl)CC2(O1)CCNCC2
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H22ClN3O4/c19-14-1-2-15-13(9-14)10-21(7-8-25-15)16(23)11-22-12-18(26-17(22)24)3-5-20-6-4-18/h1-2,9,20H,3-8,10-12H2
• InChIKey: YINJRNVWRTVCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.316366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6470776
• LogD (pH = 7.4): -1.7094911
• Log P: 0.5500713
• 摩尔折射率: 95.5717 cm^3
• 极化性: 37.497917 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.87
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2