8-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 822646
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1c(cc3c(c1)OCCO3)Cl)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-21-12-19(11-18(21)24)2-4-22(5-3-19)17(23)9-13-8-15-16(10-14(13)20)26-7-6-25-15/h8,10H,2-7,9,11-12H2,1H3
• InChIKey: IKFXXFZEPQYNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8085553
• LogD (pH = 7.4): 0.8085555
• Log P: 0.8085555
• 摩尔折射率: 97.3045 cm^3
• 极化性: 37.791023 Å^3
• 极化表面积: 59.08 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: 2.0
• LOG S: -3.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2