1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 518248
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2c(OC)cccc2)N2CCC3CC2)(CC1)C(=O)N
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H27N3O3/c1-27-16-5-3-2-4-14(16)15-12-24(20(26)21(8-9-21)19(22)25)17-13-6-10-23(11-7-13)18(15)17/h2-5,13,15,17-18H,6-12H2,1H3,(H2,22,25)/t15-,17+,18+/m0/s1
• InChIKey: SGAZJZOVQIHHQK-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.790765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5107396
• LogD (pH = 7.4): 0.24837726
• Log P: 0.91693145
• 摩尔折射率: 101.2104 cm^3
• 极化性: 39.66368 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4