N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 755752
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: C1(=O)N(CC(=O)N(Cc2cc3c(OCO3)cc2)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H23N3O5/c1-20(9-13-2-3-14-15(8-13)25-12-24-14)16(22)10-21-11-18(26-17(21)23)4-6-19-7-5-18/h2-3,8,19H,4-7,9-12H2,1H3
• InChIKey: BOAYMEFJERVZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.374344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2986925
• LogD (pH = 7.4): -2.3611062
• Log P: -0.10154369
• 摩尔折射率: 92.0396 cm^3
• 极化性: 36.297882 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4