(1R,5R)-N,N-dimethyl-6-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 707809
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3n[nH]c4c3CCCC4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H31N5O2/c1-23(2)20(27)24-11-14-7-8-15(13-24)25(12-14)19(26)10-9-18-16-5-3-4-6-17(16)21-22-18/h14-15H,3-13H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: BSEJZBOPCBMLSA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84813184
• LogD (pH = 7.4): 0.8483243
• Log P: 0.8483268
• 摩尔折射率: 104.9723 cm^3
• 极化性: 39.676086 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.89
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3