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

• ChemBase编号: 772916
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-21-5-2-3-19(18(21)24)4-6-22(12-19)17(23)10-13-9-15-16(11-14(13)20)26-8-7-25-15/h9,11H,2-8,10,12H2,1H3
• InChIKey: PLKCHSLLJFKYJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3204896
• LogD (pH = 7.4): 1.3204899
• Log P: 1.3204899
• 摩尔折射率: 97.3563 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: 2.09
• LOG S: -3.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2