(1S,5R)-6-(cyclopropylmethyl)-3-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 626101
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nc(c(c3C)C)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-13-14(2)21-24(15(13)3)9-8-19(25)22-11-17-6-7-18(12-22)23(20(17)26)10-16-4-5-16/h16-18H,4-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: QAYDQURBURUSCW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(trimethylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1364145
• LogD (pH = 7.4): 1.1390773
• Log P: 1.1391113
• 摩尔折射率: 111.6301 cm^3
• 极化性: 38.452545 Å^3
• 极化表面积: 58.44 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: 1.98
• LOG S: -3.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5