8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 347182
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(cc3c(c1)OCCCO3)OC)CCC2)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H28N2O5/c1-21-14-20(27-19(21)23)5-3-7-22(8-6-20)13-15-11-17-18(12-16(15)24-2)26-10-4-9-25-17/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: NFZKKBDGVAFHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0665869
• LogD (pH = 7.4): 0.70416147
• Log P: 1.4726616
• 摩尔折射率: 100.7978 cm^3
• 极化性: 39.409035 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.64
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 3