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

• ChemBase编号: 339140
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H32N4O/c26-21(10-9-20-18-3-1-2-4-19(18)22-23-20)25-13-16-7-8-17(14-25)24(12-16)11-15-5-6-15/h15-17H,1-14H2,(H,22,23)/t16-,17-/m1/s1
• InChIKey: OYKPZOLRWXQBPL-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0166725
• LogD (pH = 7.4): 0.44837758
• Log P: 2.288203
• 摩尔折射率: 104.173 cm^3
• 极化性: 39.944862 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5