(3R)-3-cyclopropyl-4,4-dimethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 852341
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)N2C[C@](C(C2)(C)C)(C2CC2)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1
• InChI: InChI=1S/C17H27N3O2/c1-5-8-20-12(2)14(9-18-20)15(21)19-10-16(3,4)17(22,11-19)13-6-7-13/h9,13,22H,5-8,10-11H2,1-4H3/t17-/m1/s1
• InChIKey: AXMNDLMRCFGBTP-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-3-cyclopropyl-4,4-dimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.775232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.712067
• LogD (pH = 7.4): 1.7121102
• Log P: 1.712111
• 摩尔折射率: 97.7053 cm^3
• 极化性: 32.930195 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.4
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4