1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 863248
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H32N4O2/c1-22-9-7-21(8-10-22)17-25(12-11-23(21)2)20(26)16-24-13-14-27-19-6-4-3-5-18(19)15-24/h3-6H,7-17H2,1-2H3
• InChIKey: ZPYLXQZDYLRSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethanone
• 别名: 4-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.214017
• LogD (pH = 7.4): -1.1604085
• Log P: 0.5015336
• 摩尔折射率: 108.1859 cm^3
• 极化性: 42.22758 Å^3
• 极化表面积: 39.26 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: 0
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 2