(1R,5R)-6-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 699464
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)NCc1ccccc1F
• InChI: InChI=1S/C19H26FN3O/c20-18-4-2-1-3-16(18)9-21-19(24)23-12-15-7-8-17(13-23)22(11-15)10-14-5-6-14/h1-4,14-15,17H,5-13H2,(H,21,24)/t15-,17-/m1/s1
• InChIKey: NHKBCOTUSSYGFP-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-N-(2-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.631625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9198939
• LogD (pH = 7.4): 0.56498134
• Log P: 2.3721523
• 摩尔折射率: 92.4752 cm^3
• 极化性: 35.6078 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4