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

• ChemBase编号: 838424
• 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)c2cc(OC)ccc2)N2CCC3CC2)(CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H27N3O3/c1-27-15-4-2-3-14(11-15)16-12-24(20(26)21(7-8-21)19(22)25)17-13-5-9-23(10-6-13)18(16)17/h2-4,11,13,16-18H,5-10,12H2,1H3,(H2,22,25)/t16-,17+,18+/m0/s1
• InChIKey: SXASEEIRVDFKME-RCCFBDPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.825553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5232874
• LogD (pH = 7.4): 0.2375379
• Log P: 0.91693145
• 摩尔折射率: 101.2104 cm^3
• 极化性: 39.663525 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