3-chloro-5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 708343
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c22-17-10-15(11-23-20(17)26)21(27)25-12-16(13-4-2-1-3-5-13)19-18(25)14-6-8-24(19)9-7-14/h1-5,10-11,14,16,18-19H,6-9,12H2,(H,23,26)/t16-,18+,19+/m0/s1
• InChIKey: RJYYPPVMVNWKOP-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.306635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1455581
• LogD (pH = 7.4): 0.60794365
• Log P: 1.4175793
• 摩尔折射率: 105.4997 cm^3
• 极化性: 40.343872 Å^3
• 极化表面积: 52.65 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: 1.23
• LOG S: -3.05
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2