(3S,4S)-4-propyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 606379
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H27N3O3/c1-2-5-12-10-21(11-14(12)18(23)24)17(22)9-8-16-13-6-3-4-7-15(13)19-20-16/h12,14H,2-11H2,1H3,(H,19,20)(H,23,24)/t12-,14-/m1/s1
• InChIKey: WQVXFKOJNSHDRW-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-propyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-propyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-propyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.062746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67035484
• LogD (pH = 7.4): -0.99867326
• Log P: 2.0314944
• 摩尔折射率: 91.66 cm^3
• 极化性: 34.89741 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 2.89
• LOG S: -4.1
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6