(1R,5R)-3-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 423609
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H26FN3O/c1-3-8-23-11-14-4-6-17(23)13-24(12-14)20(25)19-10-15-9-16(21)5-7-18(15)22(19)2/h5,7,9-10,14,17H,3-4,6,8,11-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: MFICAQBORQWAJB-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-fluoro-1-methylindole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.18329574
• LogD (pH = 7.4): 1.4618858
• Log P: 2.9529154
• 摩尔折射率: 98.151 cm^3
• 极化性: 38.26395 Å^3

Provided by Chembridge

• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.67