N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 669378
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)CCC)(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)c1ccc(cc1)OC)CC(=O)N
• InChI: InChI=1S/C20H29N3O3/c1-3-4-14-11-23(13-18(21)24)12-17(14)22-19(25)20(9-10-20)15-5-7-16(26-2)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H2,21,24)(H,22,25)/t14-,17-/m0/s1
• InChIKey: SNBBNPCQSBSYQX-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-1-(4-methoxyphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.322105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0024994744
• LogD (pH = 7.4): 1.3647135
• Log P: 1.5116789
• 摩尔折射率: 99.9319 cm^3
• 极化性: 39.2722 Å^3
• 极化表面积: 84.66 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: 1.47
• LOG S: -3.08
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8