3-[(2R,3R,6R)-5-cyclopropanecarbonyl-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 377534
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)C1CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H24N2O2/c22-15-3-1-2-14(10-15)16-11-21(19(23)13-4-5-13)17-12-6-8-20(9-7-12)18(16)17/h1-3,10,12-13,16-18,22H,4-9,11H2/t16-,17+,18+/m0/s1
• InChIKey: IFQOXHDKHCDLPV-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-cyclopropanecarbonyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-cyclopropanecarbonyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(cyclopropylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.462612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6414015
• LogD (pH = 7.4): 1.1194503
• Log P: 1.6559442
• 摩尔折射率: 88.6877 cm^3
• 极化性: 34.689487 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2