1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one

• ChemBase编号: 551568
• 分子式: C12H18ClN5O
• 平均质量: 283.75722
• 单一同位素质量: 283.1199879
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H](C2CC2)[C@H](C1)N)Cl
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H18ClN5O/c13-12-15-10(16-17-12)3-4-11(19)18-5-8(7-1-2-7)9(14)6-18/h7-9H,1-6,14H2,(H,15,16,17)/t8-,9+/m1/s1
• InChIKey: KTZUKZRQFVQTRX-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(5-chloro-2H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-cyclopropyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 8.337179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9779553
• LogD (pH = 7.4): -1.9236116
• Log P: -1.1329683
• 摩尔折射率: 73.6479 cm^3
• 极化性: 28.02813 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.64
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4