1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 546730
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C(C)C)C(=O)CCCn1ncnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C15H27N5O/c1-12(2)13-8-19(9-14(13)18(3)4)15(21)6-5-7-20-11-16-10-17-20/h10-14H,5-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: HNBRWFPBCBJDEM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6976492
• LogD (pH = 7.4): -1.1372292
• Log P: 0.5364107
• 摩尔折射率: 95.4418 cm^3
• 极化性: 32.20465 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6