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

• ChemBase编号: 779303
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCC1(CC1)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CCC1(C)CC1
• InChI: InChI=1S/C23H30N2O3/c1-23(8-9-23)7-4-20(26)25-13-17(16-2-3-18-19(12-16)28-14-27-18)22-21(25)15-5-10-24(22)11-6-15/h2-3,12,15,17,21-22H,4-11,13-14H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: NDGCKQPVWGZRNN-MTNREXPMSA-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-(1-methylcyclopropyl)propan-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-(1-methylcyclopropyl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[3-(1-methylcyclopropyl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31577745
• LogD (pH = 7.4): 2.0665455
• Log P: 2.6902893
• 摩尔折射率: 106.1249 cm^3
• 极化性: 42.07503 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.47
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4