(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 501272
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(ccc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)C
• InChI: InChI=1S/C23H29N3O/c1-16-6-5-7-17(10-16)14-25-20-13-22(23(27)24-2)26(15-20)21-11-18-8-3-4-9-19(18)12-21/h3-10,20-22,25H,11-15H2,1-2H3,(H,24,27)/t20-,22+/m1/s1
• InChIKey: FACBASPOBMVMNS-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.773609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24790834
• LogD (pH = 7.4): 1.3277774
• Log P: 3.2313254
• 摩尔折射率: 109.8291 cm^3
• 极化性: 42.777847 Å^3
• 极化表面积: 44.37 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: 3.38
• LOG S: -3.41
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5