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

• ChemBase编号: 730560
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H32N4O/c1-14-19(15(2)22(3)21-14)8-9-20(25)24-12-17-6-7-18(13-24)23(11-17)10-16-4-5-16/h16-18H,4-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: PQBNSESOLSYSNL-QZTJIDSGSA-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6546549
• LogD (pH = 7.4): -0.18730807
• Log P: 1.6525469
• 摩尔折射率: 112.0403 cm^3
• 极化性: 38.74925 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.41
• LOG S: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5