(2S,4R)-4-[(cyclohexylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 752184
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCC1CCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCC1CCCCC1
• InChI: InChI=1S/C24H37N3O2/c1-29-12-11-25-24(28)23-15-21(26-16-18-7-3-2-4-8-18)17-27(23)22-13-19-9-5-6-10-20(19)14-22/h5-6,9-10,18,21-23,26H,2-4,7-8,11-17H2,1H3,(H,25,28)/t21-,23+/m1/s1
• InChIKey: DOVDURPTRILEDU-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.669268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40333283
• LogD (pH = 7.4): 0.3456814
• Log P: 3.0607386
• 摩尔折射率: 116.9638 cm^3
• 极化性: 46.09311 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -3.58
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7