(3S,4R)-N,N-dimethyl-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 652289
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H27N5O/c1-5-7-13-11-23(12-17(13)21(2)3)18(24)15-10-14(19-20-15)16-8-6-9-22(16)4/h6,8-10,13,17H,5,7,11-12H2,1-4H3,(H,19,20)/t13-,17-/m1/s1
• InChIKey: ZZKOBRKDWAKSOR-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 9.5257635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1380854
• LogD (pH = 7.4): 0.42649823
• Log P: 1.6036094
• 摩尔折射率: 96.996 cm^3
• 极化性: 37.764534 Å^3
• 极化表面积: 57.16 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: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.11
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5