N-(2,3-dimethylphenyl)-3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropanamide

• ChemBase编号: 699316
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC(=O)Nc2c(c(ccc2)C)C)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-13-6-5-7-15(14(13)2)20-18(24)10-19(25)22-11-16(17(23)12-22)21-8-3-4-9-21/h5-7,16-17,23H,3-4,8-12H2,1-2H3,(H,20,24)/t16-,17-/m0/s1
• InChIKey: CHIHFOASAHFTKF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropanamide
• 别名: N-(2,3-dimethylphenyl)-3-[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.091876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.444824
• LogD (pH = 7.4): 0.30151045
• Log P: 1.4527861
• 摩尔折射率: 98.1869 cm^3
• 极化性: 37.217506 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.06
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4