(1R,5R)-6-methyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 429487
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)NCc2ccc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H25N3O/c1-13-3-5-14(6-4-13)9-18-17(21)20-11-15-7-8-16(12-20)19(2)10-15/h3-6,15-16H,7-12H2,1-2H3,(H,18,21)/t15-,16-/m1/s1
• InChIKey: KQICIQMRHSWLAK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-methyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-methyl-N-(4-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.497844
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.91375804
• LogD (pH = 7.4): 0.8373443
• Log P: 1.9622946
• 摩尔折射率: 85.358 cm^3
• 极化性: 32.920765 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.35
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2