2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]ethan-1-one

• ChemBase编号: 703704
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)C(c2cc3c(OCO3)cc2)N(C)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CN(C(C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N2O4/c1-20(2)18(11-3-4-16-17(7-11)24-10-23-16)19(22)21-8-12-13(9-21)15-6-5-14(12)25-15/h3-4,7,12-15,18H,5-6,8-10H2,1-2H3/t12-,13+,14+,15-,18?
• InChIKey: UUKMQVSBGSUGFB-FJKXKGTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]ethanone
• 别名: 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56998533
• LogD (pH = 7.4): 0.7663243
• Log P: 0.9007597
• 摩尔折射率: 91.3284 cm^3
• 极化性: 36.14867 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.05
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3