1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-hydroxypropan-1-one

• ChemBase编号: 694509
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O4/c22-8-5-17(23)21-10-14(13-1-2-15-16(9-13)25-11-24-15)19-18(21)12-3-6-20(19)7-4-12/h1-2,9,12,14,18-19,22H,3-8,10-11H2/t14-,18+,19+/m0/s1
• InChIKey: FGSGEMBRKVLQJZ-GDIGMMSISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-hydroxypropan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9774703
• LogD (pH = 7.4): -0.22670296
• Log P: 0.39704037
• 摩尔折射率: 91.4761 cm^3
• 极化性: 36.080738 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3