N-[(1S,2R)-2-{[1-(2-chlorophenyl)piperidin-4-yl]amino}cyclobutyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 510757
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C(=O)(c1n(ccc1)C)N[C@@H]1[C@H](NC2CCN(c3c(Cl)cccc3)CC2)CC1
• Canonical SMILES: Clc1ccccc1N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1cccn1C
• InChI: InChI=1S/C21H27ClN4O/c1-25-12-4-7-20(25)21(27)24-18-9-8-17(18)23-15-10-13-26(14-11-15)19-6-3-2-5-16(19)22/h2-7,12,15,17-18,23H,8-11,13-14H2,1H3,(H,24,27)/t17-,18+/m1/s1
• InChIKey: QOOSSYLLNJNKCG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-{[1-(2-chlorophenyl)piperidin-4-yl]amino}cyclobutyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-{[1-(2-chlorophenyl)piperidin-4-yl]amino}cyclobutyl]-1-methylpyrrole-2-carboxamide
• 别名: N-((1S*,2R*)-2-{[1-(2-chlorophenyl)-4-piperidinyl]amino}cyclobutyl)-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.837915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2293431
• LogD (pH = 7.4): 0.8059434
• Log P: 2.9540226
• 摩尔折射率: 109.9263 cm^3
• 极化性: 41.87919 Å^3
• 极化表面积: 49.3 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: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.8
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 5