1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 589009
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCn1nccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H26N4O2/c26-17-4-1-3-16(13-17)18-14-25(19(27)7-12-24-9-2-8-22-24)20-15-5-10-23(11-6-15)21(18)20/h1-4,8-9,13,15,18,20-21,26H,5-7,10-12,14H2/t18-,20+,21+/m0/s1
• InChIKey: IIEMRZABXUKSFV-CEWLAPEOSA-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]undecan-5-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-{(3R*,3aR*,7aR*)-1-[3-(1H-pyrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1364893
• LogD (pH = 7.4): 0.62964475
• Log P: 1.2095677
• 摩尔折射率: 114.3902 cm^3
• 极化性: 39.98139 Å^3
• 极化表面积: 61.6 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: 1.77
• LOG S: -2.8
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4