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

• ChemBase编号: 721164
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2cc(O)ccc2)N2CCC3CC2)(CC1)C(=O)N
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H25N3O3/c21-18(25)20(6-7-20)19(26)23-11-15(13-2-1-3-14(24)10-13)17-16(23)12-4-8-22(17)9-5-12/h1-3,10,12,15-17,24H,4-9,11H2,(H2,21,25)/t15-,16+,17+/m0/s1
• InChIKey: DLQPQLOBTGYXDY-GVDBMIGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6769897
• LogD (pH = 7.4): 0.08103339
• Log P: 0.59907
• 摩尔折射率: 96.7281 cm^3
• 极化性: 37.755024 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.56
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 3