(1S,5R)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 740999
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n(nc3)CCC)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H27N5OS/c1-3-6-24-14(2)16(7-21-24)9-22-8-15-4-5-18(11-22)23(19(15)25)10-17-12-26-13-20-17/h7,12-13,15,18H,3-6,8-11H2,1-2H3/t15-,18+/m0/s1
• InChIKey: DFQXOVSUHIMJNX-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-methyl-1-propylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.436947
• LogD (pH = 7.4): 1.2353442
• Log P: 1.6438018
• 摩尔折射率: 114.7699 cm^3
• 极化性: 39.574482 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6