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

• ChemBase编号: 665937
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)c(N2CCCC2)cccc1
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c21-19(25)13-23-11-16(14-7-8-14)17(12-23)22-20(26)15-5-1-2-6-18(15)24-9-3-4-10-24/h1-2,5-6,14,16-17H,3-4,7-13H2,(H2,21,25)(H,22,26)/t16-,17+/m1/s1
• InChIKey: JRRIOJWLHYWYFZ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6307589
• LogD (pH = 7.4): 0.7797561
• Log P: 0.946476
• 摩尔折射率: 102.259 cm^3
• 极化性: 38.793507 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: 0.55
• LOG S: -2.27
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6