2-methyl-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 771699
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)C(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H28N2O/c1-13(2)20(23)22-12-17(15-6-4-14(3)5-7-15)19-18(22)16-8-10-21(19)11-9-16/h4-7,13,16-19H,8-12H2,1-3H3/t17-,18+,19+/m0/s1
• InChIKey: JKWGNZRYGMIXBV-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-isobutyryl-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.31408134
• LogD (pH = 7.4): 2.0784264
• Log P: 3.1109858
• 摩尔折射率: 93.5502 cm^3
• 极化性: 36.59367 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2