1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 584929
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)(CC1)C(=O)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H28N4O3/c1-18-4-6-19(7-5-18)8-12-9-20(10-13(12)11-21)15(23)16(2-3-16)14(17)22/h12-13,21H,2-11H2,1H3,(H2,17,22)/t12-,13-/m1/s1
• InChIKey: ZIMYRQVLWSXHIY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1-piperazinyl)methyl]-1-pyrrolidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.297546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.854243
• LogD (pH = 7.4): -3.1054125
• Log P: -1.9610102
• 摩尔折射率: 87.6198 cm^3
• 极化性: 34.13699 Å^3
• 极化表面积: 90.11 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: 5
• 质子供体: 2
• Log P: -3.45
• LOG S: 0.07
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 5