N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 788931
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C1(C(=O)N[C@H]2CN(C[C@@H]2CCC)C2CCCC2)(CC1)Cn1cncc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)Cn1cncc1)C1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-2-5-16-12-24(17-6-3-4-7-17)13-18(16)22-19(25)20(8-9-20)14-23-11-10-21-15-23/h10-11,15-18H,2-9,12-14H2,1H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: BENSGWQQNKCHID-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-1-cyclopentyl-4-propyl-3-pyrrolidinyl]-1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.651828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3741593
• LogD (pH = 7.4): 0.3972799
• Log P: 2.5354652
• 摩尔折射率: 99.303 cm^3
• 极化性: 38.9966 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7