2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 498448
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(cc3c(c2)OCO3)Cl)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-19-5-2-3-17(16(19)21)4-6-20(10-17)9-12-7-14-15(8-13(12)18)23-11-22-14/h7-8H,2-6,9-11H2,1H3
• InChIKey: FWFMPIUDJJTQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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): -0.6402119
• LogD (pH = 7.4): 1.1304525
• Log P: 2.0938299
• 摩尔折射率: 87.7853 cm^3
• 极化性: 34.38488 Å^3
• 极化表面积: 42.01 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: 2.48
• LOG S: -0.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2