(3R,4S)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-amine

• ChemBase编号: 549863
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C20H30N4O/c1-22-8-10-23(11-9-22)12-15-2-4-17(5-3-15)20(25)24-13-18(16-6-7-16)19(21)14-24/h2-5,16,18-19H,6-14,21H2,1H3/t18-,19+/m1/s1
• InChIKey: YVGBQPDXAGBOIE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.740313
• LogD (pH = 7.4): -1.9635918
• Log P: 0.9581581
• 摩尔折射率: 101.8028 cm^3
• 极化性: 39.495472 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.34
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4