1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 477760
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3n[nH]c4c3CCCC4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H28N4O3S/c1-26(24,25)21-10-13-6-7-14(12-21)22(11-13)18(23)9-8-17-15-4-2-3-5-16(15)19-20-17/h13-14H,2-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: IYMLCVQWPXVUAS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2293645
• LogD (pH = 7.4): 0.22955653
• Log P: 0.22955899
• 摩尔折射率: 100.1032 cm^3
• 极化性: 38.992756 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.63
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3