N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 826921
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2ccc(N3CCCC3)cc2)C1)C1CC1)CC(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C20H28N4O2/c21-19(25)13-23-11-17(14-3-4-14)18(12-23)22-20(26)15-5-7-16(8-6-15)24-9-1-2-10-24/h5-8,14,17-18H,1-4,9-13H2,(H2,21,25)(H,22,26)/t17-,18+/m1/s1
• InChIKey: CSMGAQRTWDSQJP-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.531679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6833231
• LogD (pH = 7.4): 0.7630599
• Log P: 0.946476
• 摩尔折射率: 102.259 cm^3
• 极化性: 38.791557 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6