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

• ChemBase编号: 614652
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H26FN3O/c1-13-18-8-16(22)5-7-19(18)23-20(13)21(26)25-11-15-4-6-17(12-25)24(10-15)9-14-2-3-14/h5,7-8,14-15,17,23H,2-4,6,9-12H2,1H3/t15-,17-/m1/s1
• InChIKey: KAMGAISOEFUWHN-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08998209
• LogD (pH = 7.4): 1.4701132
• Log P: 3.1439078
• 摩尔折射率: 100.9649 cm^3
• 极化性: 39.3803 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3