(2S,4R)-4-(3-methoxy-2-methylbenzamido)-N-methyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 431941
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2c(c(OC)ccc2)C)C1)C1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cccc(c1C)OC
• InChI: InChI=1S/C20H29N3O4/c1-13-16(5-4-6-18(13)26-3)19(24)22-14-11-17(20(25)21-2)23(12-14)15-7-9-27-10-8-15/h4-6,14-15,17H,7-12H2,1-3H3,(H,21,25)(H,22,24)/t14-,17+/m1/s1
• InChIKey: SNNCSQAHEDVOMC-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-methoxy-2-methylbenzamido)-N-methyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-methoxy-2-methylbenzamido)-N-methyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-methoxy-2-methylbenzoyl)amino]-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.846701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5530077
• LogD (pH = 7.4): 0.084182315
• Log P: 0.43801785
• 摩尔折射率: 103.1475 cm^3
• 极化性: 39.695755 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.11
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5