1-(1-methyl-1H-pyrrol-2-yl)-2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethane-1,2-dione

• ChemBase编号: 750183
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)C(=O)c2n(ccc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)18-14-26(20-17-9-12-25(13-10-17)21(18)20)23(28)22(27)19-4-3-11-24(19)2/h3-8,11,17-18,20-21H,9-10,12-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: FQHZJPHLLHTBRM-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethane-1,2-dione
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7052506
• LogD (pH = 7.4): 2.384182
• Log P: 2.8048582
• 摩尔折射率: 109.4938 cm^3
• 极化性: 42.01331 Å^3
• 极化表面积: 45.55 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3