2-methoxy-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one

• ChemBase编号: 538095
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)C(OC)(C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26-4)20(24)23-13-16(15-7-5-6-8-17(15)25-3)19-18(23)14-9-11-22(19)12-10-14/h5-8,14,16,18-19H,9-13H2,1-4H3/t16-,18+,19+/m0/s1
• InChIKey: XTTUDDAKISUNDU-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-methoxy-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• 别名: (3R*,3aR*,7aR*)-1-(2-methoxy-2-methylpropanoyl)-3-(2-methoxyphenyl)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): -0.28665188
• LogD (pH = 7.4): 1.4516699
• Log P: 2.0237796
• 摩尔折射率: 101.4314 cm^3
• 极化性: 39.86625 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: 2.7
• LOG S: -4.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4