(3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]pyrrolidine-1-carboxamide

• ChemBase编号: 328103
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@H](C1)NC(=O)CCc1n[nH]c2c1CCCC2)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H31N5O2/c1-24(2)20(27)25-11-15(13-7-8-13)18(12-25)21-19(26)10-9-17-14-5-3-4-6-16(14)22-23-17/h13,15,18H,3-12H2,1-2H3,(H,21,26)(H,22,23)/t15-,18+/m1/s1
• InChIKey: STTFZLHYXALZJS-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-cyclopropyl-N,N-dimethyl-4-{[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]amino}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9212824
• LogD (pH = 7.4): 0.92147434
• Log P: 0.9214768
• 摩尔折射率: 104.5536 cm^3
• 极化性: 39.676086 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.79
• LOG S: -3.45
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5