1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 373152
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-21-9-6-20(7-10-21)8-11-23(16-20)19(24)15-22-12-13-25-18-5-3-2-4-17(18)14-22/h2-5H,6-16H2,1H3
• InChIKey: NHSMWNWOEOXFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methyl-2,8-diazaspiro[4.5]decan-2-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-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}ethanone
• 别名: 4-[2-(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2355616
• LogD (pH = 7.4): -0.7327822
• Log P: 1.0957141
• 摩尔折射率: 99.7307 cm^3
• 极化性: 38.85857 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.27
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2