N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 608345
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCOCC2)C2CC2)(CC1)Cn1cncc1
• Canonical SMILES: O=C(C1(CC1)Cn1cncc1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c25-19(20(5-6-20)13-23-8-7-21-14-23)22-18-12-24(11-17(18)15-1-2-15)16-3-9-26-10-4-16/h7-8,14-18H,1-6,9-13H2,(H,22,25)/t17-,18+/m1/s1
• InChIKey: BVBAKIVTDBRMGN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.455784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3750143
• LogD (pH = 7.4): -1.5661616
• Log P: 0.52067393
• 摩尔折射率: 99.5107 cm^3
• 极化性: 38.968273 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6