2-amino-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: 557903
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)C(N)(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C20H29N3O/c1-13-4-6-14(7-5-13)16-12-23(19(24)20(2,3)21)17-15-8-10-22(11-9-15)18(16)17/h4-7,15-18H,8-12,21H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: ZLINYZHHECWGSM-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-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-amino-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: 2-methyl-1-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.304915
• LogD (pH = 7.4): -0.04235224
• Log P: 1.9448639
• 摩尔折射率: 96.9157 cm^3
• 极化性: 38.11772 Å^3
• 极化表面积: 49.57 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: 2.66
• LOG S: -3.86
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2