N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-phenoxybutanamide

• ChemBase编号: 715496
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCCOc2ccccc2)C1)C(C)C)CC(=O)N
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCCOc1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)16-11-22(13-18(20)23)12-17(16)21-19(24)9-6-10-25-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H2,20,23)(H,21,24)/t16-,17+/m1/s1
• InChIKey: VWQHMEVLJCXRJP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-phenoxybutanamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-4-phenoxybutanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-4-phenoxybutanamide

理论计算性质

JChem

• Acid pKa: 15.568481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7070778
• LogD (pH = 7.4): 0.8339081
• Log P: 1.0847636
• 摩尔折射率: 96.8376 cm^3
• 极化性: 38.16282 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9