N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-5-methyl-2H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 724598
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC2CCC2)C(C)C)n[nH]nc1C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1n[nH]nc1C)CC1CCC1)C
• InChI: InChI=1S/C16H27N5O/c1-10(2)13-8-21(7-12-5-4-6-12)9-14(13)17-16(22)15-11(3)18-20-19-15/h10,12-14H,4-9H2,1-3H3,(H,17,22)(H,18,19,20)/t13-,14+/m1/s1
• InChIKey: CGUNNCSPEJTSQJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-5-methyl-2H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-isopropylpyrrolidin-3-yl]-5-methyl-2H-1,2,3-triazole-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-isopropyl-3-pyrrolidinyl]-5-methyl-2H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.229113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8240297
• LogD (pH = 7.4): -0.4378742
• Log P: 0.3002993
• 摩尔折射率: 87.5633 cm^3
• 极化性: 33.0316 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5