2-[cyclopentyl(methyl)amino]-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 507445
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CN(C1CCCC1)C
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H32FN3O/c1-25(19-4-2-3-5-19)15-21(28)27-14-20(16-6-8-18(24)9-7-16)23-22(27)17-10-12-26(23)13-11-17/h6-9,17,19-20,22-23H,2-5,10-15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: JHSJUQFDDUFJPA-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: N-{2-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}-N-methylcyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.414128
• LogD (pH = 7.4): 1.0427744
• Log P: 2.7429445
• 摩尔折射率: 109.3662 cm^3
• 极化性: 42.629463 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.24
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4