N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase编号: 451290
• 分子式: C14H21ClN6O2
• 平均质量: 340.80854
• 单一同位素质量: 340.14145162
• SMILES: n1c(n[nH]c1CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)N)Cl
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H21ClN6O2/c15-14-18-12(19-20-14)3-4-13(23)17-10-6-21(7-11(16)22)5-9(10)8-1-2-8/h8-10H,1-7H2,(H2,16,22)(H,17,23)(H,18,19,20)/t9-,10+/m1/s1
• InChIKey: YJNBYWOEWVCEBO-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(5-chloro-2H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.405139
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4756348
• LogD (pH = 7.4): -1.014704
• Log P: -0.9658873
• 摩尔折射率: 86.7273 cm^3
• 极化性: 32.97308 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.57
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 7