1-[(3S,4S)-3-hydroxy-4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 366084
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CCn1c(ncc1)C)C)C(=O)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@@H]([C@H](C1)O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H28N6O2/c1-14-10-20-24(11-14)6-4-18(26)23-12-16(17(25)13-23)21(3)8-9-22-7-5-19-15(22)2/h5,7,10-11,16-17,25H,4,6,8-9,12-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: OMZWVEYAWWMSAY-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-{methyl[2-(2-methylimidazol-1-yl)ethyl]amino}pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.166265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5854926
• LogD (pH = 7.4): -1.3169779
• Log P: -0.4235238
• 摩尔折射率: 110.4662 cm^3
• 极化性: 38.059456 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.25
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 7