(1R,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 438111
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-26-17-10-11-18(26)14-27(13-12-17)22(28)23-16-8-6-15(7-9-16)21-24-19-4-2-3-5-20(19)25-21/h2-9,17-18H,10-14H2,1H3,(H,23,28)(H,24,25)/t17-,18+/m0/s1
• InChIKey: KTOWBFNAZLSLMV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-[4-(1H-benzimidazol-2-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.506748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22233607
• LogD (pH = 7.4): 1.5724417
• Log P: 3.0682023
• 摩尔折射率: 121.2001 cm^3
• 极化性: 43.91817 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 3.06
• LOG S: -4.55
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2